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Summary Geometry Related PDB entries

5BE

Summary

Name:	3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
Formula:	C21 H28 N6 O
Formal charge:	0
Formula weight:	380.487 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-methyl-N-(1-methylpiperidin-4-yl)-5-[5-(propan-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	1.7.0	3-methyl-N-(1-methylpiperidin-4-yl)-5-(5-propan-2-yl-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c3c(c2nc1cc(ccc1n2)C(C)C)nnc3C)NC4CCN(C)CC4
SMILES_CANONICAL	CACTVS	3.370	CC(C)c1ccc2[nH]c(nc2c1)c3[nH]nc(C)c3C(=O)NC4CCN(C)CC4
SMILES	CACTVS	3.370	CC(C)c1ccc2[nH]c(nc2c1)c3[nH]nc(C)c3C(=O)NC4CCN(C)CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1c(c([nH]n1)c2[nH]c3ccc(cc3n2)C(C)C)C(=O)NC4CCN(CC4)C
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(c([nH]n1)c2[nH]c3ccc(cc3n2)C(C)C)C(=O)NC4CCN(CC4)C
InChI	InChI	1.03	InChI=1S/C21H28N6O/c1-12(2)14-5-6-16-17(11-14)24-20(23-16)19-18(13(3)25-26-19)21(28)22-15-7-9-27(4)10-8-15/h5-6,11-12,15H,7-10H2,1-4H3,(H,22,28)(H,23,24)(H,25,26)
InChIKey	InChI	1.03	PFGGMNGDLVJXNC-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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