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Summary Geometry Related PDB entries

QGI

Summary

Name:	(1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
Formula:	C18 H20 N4 O2
Formal charge:	0
Formula weight:	324.377 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
OpenEye OEToolkits	2.0.7	2-azanyl-1-(2,6-dimethyl-3-oxidanyl-phenyl)-5,6-dimethyl-pyrrolo[2,3-b]pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)c1c2cc(C)c(C)nc2n(c1N)c1c(C)ccc(O)c1C
InChI	InChI	1.03	InChI=1S/C18H20N4O2/c1-8-5-6-13(23)10(3)15(8)22-16(19)14(17(20)24)12-7-9(2)11(4)21-18(12)22/h5-7,23H,19H2,1-4H3,(H2,20,24)
InChIKey	InChI	1.03	ARBRHWRTXPWZGN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc2c(nc1C)n(c(N)c2C(N)=O)c3c(C)ccc(O)c3C
SMILES	CACTVS	3.385	Cc1cc2c(nc1C)n(c(N)c2C(N)=O)c3c(C)ccc(O)c3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1n2c(c(c3c2nc(c(c3)C)C)C(=O)N)N)C)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1n2c(c(c3c2nc(c(c3)C)C)C(=O)N)N)C)O

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