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Summary Geometry Related PDB entries

IQ9

Summary

Name:	4-(azetidine-1-carbonyl)-N-(1-cyclopentyl-1H-pyrazol-3-yl)-1-methyl-1H-pyrazole-5-carboxamide
Formula:	C17 H22 N6 O2
Formal charge:	0
Formula weight:	342.396 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(azetidine-1-carbonyl)-N-(1-cyclopentyl-1H-pyrazol-3-yl)-1-methyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	2.0.7	4-(azetidin-1-ylcarbonyl)-~{N}-(1-cyclopentylpyrazol-3-yl)-2-methyl-pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1ccn(n1)C1CCCC1
InChI	InChI	1.03	InChI=1S/C17H22N6O2/c1-21-15(13(11-18-21)17(25)22-8-4-9-22)16(24)19-14-7-10-23(20-14)12-5-2-3-6-12/h7,10-12H,2-6,8-9H2,1H3,(H,19,20,24)
InChIKey	InChI	1.03	QIYKGBSCFQPUEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(n3)C4CCCC4
SMILES	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(n3)C4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n3)C4CCCC4
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n3)C4CCCC4

223532

PDB entries from 2024-08-07

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