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Summary Geometry Related PDB entries

WEJ

Summary

Name:	4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide
Formula:	C19 H17 N5 O
Formal charge:	0
Formula weight:	331.371 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits	2.0.7	4,5-dimethyl-~{N}-(2-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1~{H}-pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc4c(C)c(C(Nc3cnc2nc(c1ccccc1)cc2c3)=O)nn4
InChI	InChI	1.03	InChI=1S/C19H17N5O/c1-11-12(2)23-24-17(11)19(25)21-15-8-14-9-16(22-18(14)20-10-15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)(H,21,25)(H,23,24)
InChIKey	InChI	1.03	NVSHVYGIYPBTEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(cc3c2)c4ccccc4)c1C
SMILES	CACTVS	3.385	Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(cc3c2)c4ccccc4)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c([nH]nc1C(=O)Nc2cc3cc([nH]c3nc2)c4ccccc4)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c([nH]nc1C(=O)Nc2cc3cc([nH]c3nc2)c4ccccc4)C

222415

數據於2024-07-10公開中

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