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BioLiP

PDB CCD ID: B5O
Number of entries in BioLiP: 1
Chemical formula: C22 H20 F3 N3 O2
InChI: InChI=1S/C22H20F3N3O2/c1-11(2)13-6-19-22(20(30)7-13)26-27-28(19)14-8-17(24)21(18(25)9-14)15-5-12(10-29)3-4-16(15)23/h3-5,8-9,11,13,29H,6-7,10H2,1-2H3/t13-/m1/s1
InChIKey: PDEIRWICIYOXPB-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1
OpenEye OEToolkits 2.0.6CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1
CACTVS 3.385CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1
OpenEye OEToolkits 2.0.6CC(C)C1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1
Name:(6R)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
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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