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Summary Geometry Related PDB entries

A1JKT

Summary

Name:	2-[[2-[methyl-[2-(4-phenylphenyl)ethyl]amino]-1,3-thiazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid
Formula:	C29 H29 N3 O2 S
Formal charge:	0
Formula weight:	483.624 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[2-[methyl-[2-(4-phenylphenyl)ethyl]amino]-1,3-thiazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H29N3O2S/c1-31(15-13-21-7-9-23(10-8-21)22-5-3-2-4-6-22)29-30-27(20-35-29)19-32-16-14-24-11-12-25(28(33)34)17-26(24)18-32/h2-12,17,20H,13-16,18-19H2,1H3,(H,33,34)
InChIKey	InChI	1.06	PZAXAHOHIQYROI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCc1ccc(cc1)c2ccccc2)c3scc(CN4CCc5ccc(cc5C4)C(O)=O)n3
SMILES	CACTVS	3.385	CN(CCc1ccc(cc1)c2ccccc2)c3scc(CN4CCc5ccc(cc5C4)C(O)=O)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCc1ccc(cc1)c2ccccc2)c3nc(cs3)CN4CCc5ccc(cc5C4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CN(CCc1ccc(cc1)c2ccccc2)c3nc(cs3)CN4CCc5ccc(cc5C4)C(=O)O

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