SEQ2FUN

BioLiP

PDB CCD ID: A1AQ8
Number of entries in BioLiP: 1
Chemical formula: C29 H27 F N4 O5
InChI: InChI=1S/C29H27FN4O5/c1-14-23(31-16(3)26(14)34-29(38)24-10-11-25(35)39-24)13-21-20-12-18(6-9-22(20)33-28(21)37)27(36)32-15(2)17-4-7-19(30)8-5-17/h4-9,12-13,15,24,31H,10-11H2,1-3H3,(H,32,36)(H,33,37)(H,34,38)/b21-13-/t15-,24+/m1/s1
InChIKey: AWKFMJSRWRFQIH-RUGWSOBISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)[C@@H]2CCC(=O)O2)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]4CCC(=O)O4)c3C)c2c1)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)C2CCC(=O)O2)C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc5)F
ACDLabs 12.01O=C1CCC(O1)C(=O)Nc1c(C)c(/C=C2/c3cc(ccc3NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C
CACTVS 3.385C[C@@H](NC(=O)c1ccc2NC(=O)C(=C/c3[nH]c(C)c(NC(=O)[C@@H]4CCC(=O)O4)c3C)\c2c1)c5ccc(F)cc5
Name:(3Z)-3-[(3,5-dimethyl-4-{[(2S)-5-oxooxolane-2-carbonyl]amino}-1H-pyrrol-2-yl)methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-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).