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Summary Geometry Related PDB entries

A8L

Summary

Name:	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
Formula:	C19 H23 Cl N2 O2
Formal charge:	0
Formula weight:	346.851 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-(4-hydroxypiperidin-1-yl)ethan-1-one
OpenEye OEToolkits	2.0.6	1-[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-oxidanylpiperidin-1-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3C)Cl
InChI	InChI	1.03	InChI=1S/C19H23ClN2O2/c1-13-11-18(19(24)12-21-9-7-17(23)8-10-21)14(2)22(13)16-5-3-15(20)4-6-16/h3-6,11,17,23H,7-10,12H2,1-2H3
InChIKey	InChI	1.03	ORYIJHQLVLSPRM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3
SMILES	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCC(CC3)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCC(CC3)O

218500

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