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BioLiP

PDB CCD ID: HYV
Number of entries in BioLiP: 2
Chemical formula: C24 H29 N5 O S
InChI: InChI=1S/C24H29N5OS/c30-22(27-14-8-20(9-15-27)18-19-6-2-1-3-7-19)21-10-16-29(17-11-21)24-26-25-23(31-24)28-12-4-5-13-28/h1-7,12-13,20-21H,8-11,14-18H2
InChIKey: QREVWNVSFCZWGU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4)Cc5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2CCN(CC2)C(=O)C3CCN(CC3)c4nnc(s4)n5cccc5
Name:[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
ChEMBL: CHEMBL2097992
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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