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Summary Geometry Related PDB entries

0YJ

Summary

Name:	7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide
Formula:	C27 H32 N6 O2
Formal charge:	0
Formula weight:	472.582 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide
OpenEye OEToolkits	1.7.6	7-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]-N-propan-2-yl-1H-indole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C)C)c2cc1cccc(c1n2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C27H32N6O2/c1-16(2)28-25(34)21-14-18-8-7-9-20(24(18)29-21)30-26(35)31-23-15-22(27(4,5)6)32-33(23)19-12-10-17(3)11-13-19/h7-16,29H,1-6H3,(H,28,34)(H2,30,31,35)
InChIKey	InChI	1.03	WGABQSVUYBMTBW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)NC(=O)c1[nH]c2c(NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C)cccc2c1
SMILES	CACTVS	3.370	CC(C)NC(=O)c1[nH]c2c(NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C)cccc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc4c3[nH]c(c4)C(=O)NC(C)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc4c3[nH]c(c4)C(=O)NC(C)C

218500

PDB entries from 2024-04-17

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