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BioLiP Library

PDB CCD ID: ZD3
Number of entries in BioLiP: 1
Chemical formula: C16 H18 F3 N3 O
InChI: InChI=1S/C16H18F3N3O/c1-10-2-3-13-12(6-10)14(7-15(21-13)16(17,18)19)22-5-4-20-11(8-22)9-23/h2-3,6-7,11,20,23H,4-5,8-9H2,1H3/t11-/m0/s1
InChIKey: BWADWGMLGZVJNC-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2nc(cc(N3CCN[C@H](CO)C3)c2c1)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN[C@@H](C3)CO
ACDLabs 12.01FC(F)(F)c1cc(c2cc(C)ccc2n1)N1CC(NCC1)CO
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNC(C3)CO
CACTVS 3.385Cc1ccc2nc(cc(N3CCN[CH](CO)C3)c2c1)C(F)(F)F
Name:{(2S)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol
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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