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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: BT7
Number of entries in BioLiP: 2
Chemical formula: C10 H16 F2 N2 O
InChI: InChI=1S/C10H16F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8-10,15H,3-4H2,1-2H3/t9-/m0/s1
InChIKey: LKTXIVWHOJXFEW-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)n1cc(cn1)[CH](O)C(F)F
CACTVS 3.385CCC(CC)n1cc(cn1)[C@H](O)C(F)F
OpenEye OEToolkits 2.0.6CCC(CC)n1cc(cn1)C(C(F)F)O
OpenEye OEToolkits 2.0.6CCC(CC)n1cc(cn1)[C@@H](C(F)F)O
ACDLabs 12.01n1n(C(CC)CC)cc(C(C(F)F)O)c1
Name:(1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol

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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