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Summary Geometry Related PDB entries

R7F

Summary

Name:	(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C22 H22 Cl N3 O2
Formal charge:	0
Formula weight:	395.882 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-~{N}-[6-(2-oxidanylpropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(O)c1cc2c(cc1)cncc2NC(=O)C1CCNc2ccc(Cl)cc21
InChI	InChI	1.06	InChI=1S/C22H22ClN3O2/c1-22(2,28)14-4-3-13-11-24-12-20(17(13)9-14)26-21(27)16-7-8-25-19-6-5-15(23)10-18(16)19/h3-6,9-12,16,25,28H,7-8H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKey	InChI	1.06	KLGKDNQJTAVAQU-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc34)c2c1
SMILES	CACTVS	3.385	CC(C)(O)c1ccc2cncc(NC(=O)[CH]3CCNc4ccc(Cl)cc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(c1ccc2cncc(c2c1)NC(=O)C3CCNc4c3cc(cc4)Cl)O

222926

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