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Summary Geometry Related PDB entries

S5L

Summary

Name:	(4S)-2-[2-(4-acetamidoanilino)-2-oxoethyl]-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C29 H26 Cl N5 O3
Formal charge:	0
Formula weight:	528.001 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-2-[2-(4-acetamidoanilino)-2-oxoethyl]-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-2-[2-[(4-acetamidophenyl)amino]-2-oxidanylidene-ethyl]-6-chloranyl-~{N}-isoquinolin-4-yl-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)Nc1ccc(cc1)NC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C29H26ClN5O3/c1-18(36)32-22-8-10-23(11-9-22)33-28(37)17-35-15-20-6-7-21(30)12-25(20)26(16-35)29(38)34-27-14-31-13-19-4-2-3-5-24(19)27/h2-14,26H,15-17H2,1H3,(H,32,36)(H,33,37)(H,34,38)/t26-/m1/s1
InChIKey	InChI	1.06	MHRZZVXEQPCPTK-AREMUKBSSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1ccc(NC(=O)CN2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2)cc1
SMILES	CACTVS	3.385	CC(=O)Nc1ccc(NC(=O)CN2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cc1)NC(=O)CN2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cc1)NC(=O)CN2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl

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PDB entries from 2024-07-17

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