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BioLiP

PDB CCD ID: V0K
Number of entries in BioLiP: 1
Chemical formula: C34 H26 F2 N6 O4
InChI: InChI=1S/C34H26F2N6O4/c1-19-7-10-24(34(46)42(19)17-20-8-11-27(35)28(36)13-20)31(43)41-30(21-5-3-2-4-6-21)33(45)39-22-9-12-29-25(14-22)26(32(44)40-29)15-23-16-37-18-38-23/h2-16,18,30H,17H2,1H3,(H,37,38)(H,39,45)(H,40,44)(H,41,43)/b26-15+/t30-/m1/s1
InChIKey: KHPDVVDNRUBARQ-WOZRVJTFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC=C(C(=O)N1Cc2ccc(c(c2)F)F)C(=O)N[C@H](c3ccccc3)C(=O)Nc4ccc5c(c4)/C(=C\c6cnc[nH]6)/C(=O)N5
CACTVS 3.385CC1=CC=C(C(=O)N[C@@H](C(=O)Nc2ccc3NC(=O)/C(=C/c4[nH]cnc4)c3c2)c5ccccc5)C(=O)N1Cc6ccc(F)c(F)c6
OpenEye OEToolkits 2.0.7CC1=CC=C(C(=O)N1Cc2ccc(c(c2)F)F)C(=O)NC(c3ccccc3)C(=O)Nc4ccc5c(c4)C(=Cc6cnc[nH]6)C(=O)N5
CACTVS 3.385CC1=CC=C(C(=O)N[CH](C(=O)Nc2ccc3NC(=O)C(=Cc4[nH]cnc4)c3c2)c5ccccc5)C(=O)N1Cc6ccc(F)c(F)c6
Name:1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide
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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