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Summary Geometry Related PDB entries

QTL

Summary

Name:	(1R)-7-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-1-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	(1R)-7-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
OpenEye OEToolkits	2.0.7	(1~{R})-7-chloranyl-~{N}-isoquinolin-4-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2CCNC(c2c1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C19H16ClN3O/c20-14-6-5-12-7-8-22-18(16(12)9-14)19(24)23-17-11-21-10-13-3-1-2-4-15(13)17/h1-6,9-11,18,22H,7-8H2,(H,23,24)/t18-/m1/s1
InChIKey	InChI	1.06	RTYGDBGOBVKIGM-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2CCN[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
SMILES	CACTVS	3.385	Clc1ccc2CCN[CH](C(=O)Nc3cncc4ccccc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4CCN3)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3c4cc(ccc4CCN3)Cl

222926

数据于2024-07-24公开中

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