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Summary Geometry Related PDB entries

QNU

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C19 H16 Cl N3 O
Formal charge:	0
Formula weight:	337.803 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2CNCC(c2c1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C19H16ClN3O/c20-14-6-5-13-9-21-10-17(16(13)7-14)19(24)23-18-11-22-8-12-3-1-2-4-15(12)18/h1-8,11,17,21H,9-10H2,(H,23,24)/t17-/m1/s1
InChIKey	InChI	1.06	SYSIIGBRVBHDHN-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2CNC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
SMILES	CACTVS	3.385	Clc1ccc2CNC[CH](C(=O)Nc3cncc4ccccc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNCc4c3cc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CNCc4c3cc(cc4)Cl

227111

数据于2024-11-06公开中

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