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BioLiP

PDB CCD ID: A1AIT
Number of entries in BioLiP: 2
Chemical formula: C29 H18 F8 N4 O4
InChI: InChI=1S/C29H18F8N4O4/c1-27(30,31)12-41-23(20-21(39-40-22(20)25(41)42)18-3-2-4-19-24(18)45-26(43)38-19)13-5-7-16(8-6-13)44-17-10-14(28(32,33)34)9-15(11-17)29(35,36)37/h2-11,23H,12H2,1H3,(H,38,43)(H,39,40)/t23-/m0/s1
InChIKey: OFKFAYQYNRXLHR-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CN1[C@H](c2c(n[nH]c2C1=O)c3cccc4c3OC(=O)N4)c5ccc(cc5)Oc6cc(cc(c6)C(F)(F)F)C(F)(F)F)(F)F
CACTVS 3.385CC(F)(F)CN1[CH](c2ccc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2)c4c([nH]nc4c5cccc6NC(=O)Oc56)C1=O
OpenEye OEToolkits 2.0.7CC(CN1C(c2c(n[nH]c2C1=O)c3cccc4c3OC(=O)N4)c5ccc(cc5)Oc6cc(cc(c6)C(F)(F)F)C(F)(F)F)(F)F
CACTVS 3.385CC(F)(F)CN1[C@@H](c2ccc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2)c4c([nH]nc4c5cccc6NC(=O)Oc56)C1=O
ACDLabs 12.01FC(F)(F)c1cc(cc(c1)C(F)(F)F)Oc1ccc(cc1)C1c2c([NH]nc2c2cccc3NC(=O)Oc23)C(=O)N1CC(C)(F)F
Name:(7P)-7-[(4S)-4-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-5-(2,2-difluoropropyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzoxazol-2(3H)-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).
  • 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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