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ETN029   Click here for help

GtoPdb Ligand ID: 14192

Synonyms: ETN-029 | MC339
Compound class: Peptide
Comment: ETN029 (MC339; Mariana Oncology/Novartis) is a macrocyclic peptide derivative that binds delta like canonical Notch ligand 3 (DLL3) [1]. It can be loaded with radioactive isotopes (Actinium-225 [225Ac], Lutetium-177 [177Lu]) for selective radiation delivery to target DLL3-expressing solid tumours, or with Indium-111 (111In) for in vivo imaging.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES C[C@H]([C@@H](C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N[C@H]1CSCSC[C@@H](C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N4CCC[C@H]4C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)[C@H](CC6=CC7=C(C=CC=C7)C=C6)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC8CCN(CC8)CC(=O)O)NC1=O)NC(=O)[C@H](CC9=CNC%10=C9C=CC=C%10)NC(=O)C)O
Isomeric SMILES CC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(N[C@H](C(N([C@H](C(N[C@@H]3C(N[C@@H](CC4CCN(CC(O)=O)CC4)C(N[C@@H](CC(N)=O)C(N[C@@H](CC5=CC=C6C=CC=CC6=C5)C(N[C@@H](CCCCNC(CN7CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC7)=O)C(N[C@@H](CC(O)=O)C(N[C@H](C(N[C@H](C(N8CCC[C@H]8C(N)=O)=O)CC9=CNC%10=C9C=CC=C%10)=O)CSCSC3)=O)=O)=O)=O)=O)=O)=O)CC(C)(C)C)C)=O)[C@@H](C)O)=O)=O
InChI InChI=1S/C101H140N22O26S2/c1-58(124)88(116-95(144)73(107-59(2)125)43-64-48-105-68-20-11-9-18-66(64)68)100(149)117(6)80(47-101(3,4)5)98(147)115-78-56-151-57-150-55-77(97(146)113-76(99(148)123-29-15-23-79(123)89(103)138)44-65-49-106-69-21-12-10-19-67(65)69)114-94(143)75(46-83(128)129)112-90(139)70(22-13-14-28-104-82(127)50-119-32-34-120(52-85(132)133)36-38-122(54-87(136)137)39-37-121(35-33-119)53-86(134)135)108-91(140)72(42-61-24-25-62-16-7-8-17-63(62)40-61)109-93(142)74(45-81(102)126)111-92(141)71(110-96(78)145)41-60-26-30-118(31-27-60)51-84(130)131/h7-12,16-21,24-25,40,48-49,58,60,70-80,88,105-106,124H,13-15,22-23,26-39,41-47,50-57H2,1-6H3,(H2,102,126)(H2,103,138)(H,104,127)(H,107,125)(H,108,140)(H,109,142)(H,110,145)(H,111,141)(H,112,139)(H,113,146)(H,114,143)(H,115,147)(H,116,144)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)/t58-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,88+/m1/s1
InChI Key YBIHAYCVELUNPG-IZEHOFEZSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Peptide Sequence Click here for help
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Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel