SEQ2FUN

BioLiP

PDB CCD ID: FEF
Number of entries in BioLiP: 6
Chemical formula: C20 H19 N3 O4
InChI: InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1
InChIKey: RKUMZEVCWKZXFV-YOCZKUTFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[C@H](O)CCO/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4ccccc34
ACDLabs 10.04O=C2C(\c1ccccc1N2)=C4\C(=N\OCCC(O)CO)\c3ccccc3N4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)/C(=C/3\C(=N\OCC[C@H](CO)O)\c4ccccc4N3)/C(=O)N2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=C3C(=NOCCC(CO)O)c4ccccc4N3)C(=O)N2
CACTVS 3.341OC[CH](O)CCON=C1C(Nc2ccccc12)=C3C(=O)Nc4ccccc34
Name:(2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}
DrugBank: DB07766
ZINC: ZINC000044681972

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).