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Summary Geometry Related PDB entries

A8F

Summary

Name:	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
Formula:	C19 H23 Cl N2 O
Formal charge:	0
Formula weight:	330.852 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
OpenEye OEToolkits	2.0.6	1-[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-piperidin-1-yl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCCCC3
InChI	InChI	1.03	InChI=1S/C19H23ClN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKey	InChI	1.03	VXQIPRWKLACSKZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3
SMILES	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3

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