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BioLiP

PDB CCD ID: UDO
Number of entries in BioLiP: 1
Chemical formula: C24 H21 Cl F3 N3 O
InChI: InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
InChIKey: OJFZYAQGMWSUID-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[CH](c3ccc(Cl)cc3)c4cccnc4
OpenEye OEToolkits 1.9.2c1cc(cnc1)[C@H](c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H](c3ccc(Cl)cc3)c4cccnc4
ACDLabs 12.01O=C(N2CCN(c1ccc(cc1)C(F)(F)F)CC2)C(c3ccc(Cl)cc3)c4cccnc4
OpenEye OEToolkits 1.9.2c1cc(cnc1)C(c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F
Name:(S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
ChEMBL: CHEMBL3104526
ZINC: ZINC000095920780
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)(download the PDF file).
  • 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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