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Summary Geometry Related PDB entries

057

Summary

Name:	N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
Formula:	C21 H22 N4 O2
Formal charge:	0
Formula weight:	362.425 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
OpenEye OEToolkits	1.5.0	N-(1-hydroxy-2-methyl-propan-2-yl)-1-methyl-3-(1H-pyrrolo[5,4-b]pyridin-2-yl)indole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1cc2c(cc1)n(cc2c4cc3cccnc3n4)C)NC(C)(C)CO
SMILES_CANONICAL	CACTVS	3.341	Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO
SMILES	CACTVS	3.341	Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3
InChI	InChI	1.03	InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)
InChIKey	InChI	1.03	XZRYCTLOGNCQDG-UHFFFAOYSA-N

218196

PDB entries from 2024-04-10

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