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Summary Geometry Related PDB entries

RRD

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-2-oxoethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C24 H21 Cl N4 O4
Formal charge:	0
Formula weight:	464.901 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-2-oxoethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[2-(oxetan-3-ylamino)-2-oxidanylidene-ethyl]-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CN1CC(C(=O)Nc2cncc3ccccc32)c2cc(Cl)ccc2C1=O)NC1COC1
InChI	InChI	1.06	InChI=1S/C24H21ClN4O4/c25-15-5-6-18-19(7-15)20(10-29(24(18)32)11-22(30)27-16-12-33-13-16)23(31)28-21-9-26-8-14-3-1-2-4-17(14)21/h1-9,16,20H,10-13H2,(H,27,30)(H,28,31)/t20-/m1/s1
InChIKey	InChI	1.06	BLCZQPHMPCEAIL-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2C(=O)N(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5COC5
SMILES	CACTVS	3.385	Clc1ccc2C(=O)N(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5COC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5COC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5COC5

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