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BioLiP

PDB CCD ID: 0OF
Number of entries in BioLiP: 1
Chemical formula: C29 H22 F3 N3 O3
InChI: InChI=1S/C29H22F3N3O3/c1-2-34-24-11-10-21(29(30,31)32)16-25(24)35(22-8-4-3-5-9-22)28(38)26(27(34)37)20-13-19(14-23(36)15-20)18-7-6-12-33-17-18/h3-17,26,36H,2H2,1H3/t26-/m0/s1
InChIKey: XKOABKQMKVLVHH-SANMLTNESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c5ccc1c(N(C(=O)C(C(=O)N1CC)c3cc(c2cccnc2)cc(O)c3)c4ccccc4)c5
OpenEye OEToolkits 1.7.6CCN1c2ccc(cc2N(C(=O)[C@H](C1=O)c3cc(cc(c3)O)c4cccnc4)c5ccccc5)C(F)(F)F
OpenEye OEToolkits 1.7.6CCN1c2ccc(cc2N(C(=O)C(C1=O)c3cc(cc(c3)O)c4cccnc4)c5ccccc5)C(F)(F)F
CACTVS 3.370CCN1C(=O)[C@@H](C(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5
CACTVS 3.370CCN1C(=O)[CH](C(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5
Name:(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
ZINC: ZINC000098207845
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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