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BioLiP

PDB CCD ID: A8F
Number of entries in BioLiP: 2
Chemical formula: C19 H23 Cl N2 O
InChI: 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: VXQIPRWKLACSKZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3
OpenEye OEToolkits 2.0.6Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3
ACDLabs 12.01O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCCCC3
Name:1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
ZINC: ZINC000000038282
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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