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Summary Geometry Related PDB entries

R76

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C22 H19 Cl N4 O3
Formal charge:	0
Formula weight:	422.864 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-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-(methylamino)-2-oxidanylidene-ethyl]-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(=O)CN1CC(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C22H19ClN4O3/c1-24-20(28)12-27-11-18(17-8-14(23)6-7-16(17)22(27)30)21(29)26-19-10-25-9-13-4-2-3-5-15(13)19/h2-10,18H,11-12H2,1H3,(H,24,28)(H,26,29)/t18-/m1/s1
InChIKey	InChI	1.06	JTYFNCRZNYLUFK-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1=O
SMILES	CACTVS	3.385	CNC(=O)CN1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4

222624

PDB entries from 2024-07-17

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