SEQ2FUN

BioLiP

PDB CCD ID: IAA
Number of entries in BioLiP: 3
Chemical formula: C18 H13 N3 O4
InChI: InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+
InChIKey: BFQRPTKOSYMPOL-LALPNIDTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CO\N=C\1C2=CC=CCC2=NC\1=C3\C(=O)N=C4CC=CC=C34
OpenEye OEToolkits 1.5.0C1C=CC=C2C1=NC(=C3C4=CC=CCC4=NC3=O)C2=NOCC(=O)O
OpenEye OEToolkits 1.5.0C1C=CC=C\2C1=N/C(=C\3/C4=CC=CCC4=NC3=O)/C2=N/OCC(=O)O
CACTVS 3.341OC(=O)CON=C1C2=CC=CCC2=NC1=C3C(=O)N=C4CC=CC=C34
ACDLabs 10.04O=C(O)CO\N=C3/C4=CC=CCC4=N/C3=C1/C2=CC=CCC2=NC1=O
Name:({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID;
2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE-3'-YLIDENE]-AMINOOXY}-ACETATE
DrugBank: DB07949
ZINC: ZINC000095920659
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).