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Summary Geometry Related PDB entries

P6O

Summary

Name:	(4S)-6-chloro-4-hydroxy-N-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C19 H14 Cl N3 O3
Formal charge:	0
Formula weight:	367.786 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-4-hydroxy-N-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-oxidanyl-2-oxidanylidene-1,3-dihydroquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2NC(=O)CC(O)(c2c1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C19H14ClN3O3/c20-12-5-6-15-14(7-12)19(26,8-17(24)22-15)18(25)23-16-10-21-9-11-3-1-2-4-13(11)16/h1-7,9-10,26H,8H2,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKey	InChI	1.06	WTGNNXIIBVYQGH-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@]1(CC(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	O[C]1(CC(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@]3(CC(=O)Nc4c3cc(cc4)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3(CC(=O)Nc4c3cc(cc4)Cl)O

222926

数据于2024-07-24公开中

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