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BioLiP

PDB CCD ID: A1AQ7
Number of entries in BioLiP: 1
Chemical formula: C29 H25 F N4 O4
InChI: InChI=1S/C29H25FN4O4/c1-15-25(31-17(3)26(15)34-28(36)20-10-11-38-14-20)13-23-22-12-19(6-9-24(22)33-29(23)37)27(35)32-16(2)18-4-7-21(30)8-5-18/h4-8,10-14,16,31H,9H2,1-3H3,(H,32,35)(H,34,36)/b23-13-/t16-/m1/s1
InChIKey: DTUOQJZFJLHXLS-GEWRUKCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)c2ccoc2)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F
CACTVS 3.385C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(NC(=O)c4cocc4)c3C)C2=C1)c5ccc(F)cc5
ACDLabs 12.01O=C(Nc1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C)c1ccoc1
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)c2ccoc2)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccc(cc5)F
CACTVS 3.385C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)c4cocc4)c3C)/C2=C1)c5ccc(F)cc5
Name:(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-3-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-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).
  • 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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