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BioLiP

PDB CCD ID: VV3
Number of entries in BioLiP: 2
Chemical formula: C30 H31 F N4 O4
InChI: InChI=1S/C30H31FN4O4/c1-19-11-22(31)5-6-25(19)26-14-21(18-35-8-7-33(2)30(35)32)15-27-28(26)39-10-9-34(29(27)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-8,11-16,32H,9-10,17-18H2,1-4H3/b32-30+
InChIKey: KLFBZLMEAVVEOS-NHQGMKOOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN1C=CN(Cc2cc(c3OCCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)C1=N
OpenEye OEToolkits 2.0.7[H]/N=C/1\N(C=CN1Cc2cc(c3c(c2)C(=O)N(CCO3)Cc4cc(cc(c4)OC)OC)c5ccc(cc5C)F)C
CACTVS 3.385COc1cc(CN2CCOc3c(cc(CN4C=CN(C)C4=N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cc(cc3c2OCCN(C3=O)Cc4cc(cc(c4)OC)OC)CN5C=CN(C5=N)C)F
Name:(9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-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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