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Summary Geometry Related PDB entries

3FV

Summary

Name:	4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide
Formula:	C17 H18 Cl N7 O
Formal charge:	0
Formula weight:	371.824 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide
OpenEye OEToolkits	1.9.2	4-chloranyl-1-piperidin-4-yl-N-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cn(nc1C(=O)Nc3cnnc3c2ncccc2)C4CCNCC4
InChI	InChI	1.03	InChI=1S/C17H18ClN7O/c18-12-10-25(11-4-7-19-8-5-11)24-15(12)17(26)22-14-9-21-23-16(14)13-3-1-2-6-20-13/h1-3,6,9-11,19H,4-5,7-8H2,(H,21,23)(H,22,26)
InChIKey	InChI	1.03	BPVZKUXLOLRECL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cn(nc1C(=O)Nc2c[nH]nc2c3ccccn3)C4CCNCC4
SMILES	CACTVS	3.385	Clc1cn(nc1C(=O)Nc2c[nH]nc2c3ccccn3)C4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccnc(c1)c2c(c[nH]n2)NC(=O)c3c(cn(n3)C4CCNCC4)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1ccnc(c1)c2c(c[nH]n2)NC(=O)c3c(cn(n3)C4CCNCC4)Cl

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