SEQ2FUN

BioLiP

PDB CCD ID: W3F
Number of entries in BioLiP: 2
Chemical formula: C30 H27 F N4 O5
InChI: InChI=1S/C30H27FN4O5/c1-15-24(32-17(3)26(15)35-30(39)27(36)25-5-4-12-40-25)14-22-21-13-19(8-11-23(21)34-29(22)38)28(37)33-16(2)18-6-9-20(31)10-7-18/h4-14,16,27,32,36H,1-3H3,(H,33,37)(H,34,38)(H,35,39)/b22-14-/t16-,27+/m1/s1
InChIKey: XSBCFLGDNDHVIP-ZQAWARHGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)[C@@H](O)c4occc4)c3C)/c2c1)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)C(c2ccco2)O)C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc5)F
ACDLabs 12.01O=C(Nc1c(C)c(/C=C2/c3cc(ccc3NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C)C(O)c1ccco1
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)[C@H](c2ccco2)O)C)/C=C\3/c4cc(ccc4NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F
CACTVS 3.385C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(NC(=O)[CH](O)c4occc4)c3C)c2c1)c5ccc(F)cc5
Name:(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).