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BioLiP

PDB CCD ID: A8O
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N3 O2
InChI: 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: WFOUOZGIXDMUJU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O
OpenEye OEToolkits 2.0.6Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O
CACTVS 3.385Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3
Name:4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
ChEMBL: CHEMBL5276142
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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