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BioLiP

PDB CCD ID: 1F6
Number of entries in BioLiP: 1
Chemical formula: C21 H20 F3 N3 O3
InChI: InChI=1S/C21H20F3N3O3/c1-26-17-9-8-14(21(22,23)24)12-18(17)27(15-6-4-3-5-7-15)20(29)16(19(26)28)13-25-10-11-30-2/h3-9,12-13,25H,10-11H2,1-2H3/b16-13-
InChIKey: ZVVPSWCRCLQQOH-SSZFMOIBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1c2ccc(cc2N(C(=O)/C(=C\NCCOC)/C1=O)c3ccccc3)C(F)(F)F
CACTVS 3.370COCCNC=C1C(=O)N(C)c2ccc(cc2N(C1=O)c3ccccc3)C(F)(F)F
CACTVS 3.370COCCN\C=C/1C(=O)N(C)c2ccc(cc2N(C/1=O)c3ccccc3)C(F)(F)F
OpenEye OEToolkits 1.7.6CN1c2ccc(cc2N(C(=O)C(=CNCCOC)C1=O)c3ccccc3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c3ccc1c(N(C(=O)/C(C(=O)N1C)=C\NCCOC)c2ccccc2)c3
Name:(3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
ZINC: ZINC000103521869
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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