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Summary Geometry Related PDB entries

A8O

Summary

Name:	4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
Formula:	C20 H23 N3 O2
Formal charge:	0
Formula weight:	337.416 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
OpenEye OEToolkits	2.0.6	4-[2,5-dimethyl-3-[2-(4-oxidanylpiperidin-1-yl)ethanoyl]pyrrol-1-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O
InChI	InChI	1.03	InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3
InChIKey	InChI	1.03	WFOUOZGIXDMUJU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3
SMILES	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O

223532

PDB entries from 2024-08-07

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