SEQ2FUN

BioLiP

PDB CCD ID: DRK
Number of entries in BioLiP: 3
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/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1
InChIKey: CKLAPOFDFZKCPB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC3=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c([nH]2)C3=C4C=CC=CC4=NC3=O)NOCCC(CO)O
ACDLabs 10.04O=C2N=C1C=CC=CC1=C2c4c(NOCCC(O)CO)c3ccccc3n4
CACTVS 3.341OC[C@@H](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC3=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c([nH]2)C3=C4C=CC=CC4=NC3=O)NOCC[C@@H](CO)O
Name:3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one;
Indirubin_E804
DrugBank: DB07676
ZINC: ZINC000033943519
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).