BioLiP

PDB

BioLiP

PDB CCD ID:

IRB

Number of entries in BioLiP:

Chemical formula:

C17 H10 Br N3 O4

InChI:

InChI=1S/C17H10BrN3O4/c18-10-3-1-2-8-12(16(22)20-13(8)10)15-14(21-25)9-6-7(17(23)24)4-5-11(9)19-15/h1-6,19,25H,(H,20,22)(H,23,24)/b15-12-,21-14+

InChIKey:

UHBJSHHMZNYBAE-HQMCVCOQSA-N

SMILES:

Software	SMILES
CACTVS 3.352	ON=C1C(Nc2ccc(cc12)C(O)=O)=C3C(=O)Nc4c(Br)cccc34
OpenEye OEToolkits 1.7.0	c1cc\2c(c(c1)Br)NC(=O)/C2=C\3/C(=N/O)/c4cc(ccc4N3)C(=O)O
CACTVS 3.352	O\N=C1\C(Nc2ccc(cc12)C(O)=O)=C3\C(=O)Nc4c(Br)cccc34
OpenEye OEToolkits 1.7.0	c1cc2c(c(c1)Br)NC(=O)C2=C3C(=NO)c4cc(ccc4N3)C(=O)O

Name:

(2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetrahydro-2,3'-biindole-5-carboxylic acid;
Indirubin-3'-monoxime derivative, (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-[2,3'-biindolinylidene]-5-carboxylic acid

ChEMBL:

CHEMBL1233659

ZINC:

ZINC000101658932

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).