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Summary Geometry Related PDB entries

JX0

Summary

Name:	[1-(4-chlorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazol-5-yl](piperidin-1-yl)methanone
Formula:	C18 H18 Cl N3 O S
Formal charge:	0
Formula weight:	359.873 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[1-(4-chlorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazol-5-yl](piperidin-1-yl)methanone
OpenEye OEToolkits	2.0.7	[1-(4-chlorophenyl)-3-methyl-thieno[2,3-c]pyrazol-5-yl]-piperidin-1-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)n1nc(C)c2cc(sc21)C(=O)N1CCCCC1
InChI	InChI	1.03	InChI=1S/C18H18ClN3OS/c1-12-15-11-16(17(23)21-9-3-2-4-10-21)24-18(15)22(20-12)14-7-5-13(19)6-8-14/h5-8,11H,2-4,9-10H2,1H3
InChIKey	InChI	1.03	XIGJPULZGSRFEL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)N4CCCCC4
SMILES	CACTVS	3.385	Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)N4CCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)N4CCCCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)N4CCCCC4

222415

건을2024-07-10부터공개중

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