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Summary Geometry Related PDB entries

RFF

Summary

Name:	(4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C22 H21 Cl N6 O3 S
Formal charge:	0
Formula weight:	484.959 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-2-[(1-cyanocyclopropyl)methylsulfonyl]-~{N}-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1ncc2cncc(NC(=O)C3CN(Cc4ccc(Cl)cc43)S(=O)(=O)CC3(C#N)CC3)c12
InChI	InChI	1.06	InChI=1S/C22H21ClN6O3S/c1-28-20-15(8-26-28)7-25-9-19(20)27-21(30)18-11-29(10-14-2-3-16(23)6-17(14)18)33(31,32)13-22(12-24)4-5-22/h2-3,6-9,18H,4-5,10-11,13H2,1H3,(H,27,30)/t18-/m1/s1
InChIKey	InChI	1.06	ZFCGSGJZJHDJGS-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2cncc(NC(=O)[C@@H]3CN(Cc4ccc(Cl)cc34)[S](=O)(=O)CC5(CC5)C#N)c12
SMILES	CACTVS	3.385	Cn1ncc2cncc(NC(=O)[CH]3CN(Cc4ccc(Cl)cc34)[S](=O)(=O)CC5(CC5)C#N)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2c(cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)cn1
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2c(cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)cn1

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