BioLiP

PDB

BioLiP

PDB CCD ID:

GWD

Number of entries in BioLiP:

Chemical formula:

C15 H8 Br2 I N O2

InChI:

InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3+

InChIKey:

LMXYVLFTZRPNRV-XCVCLJGOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cc1I)/C(=C\c3cc(c(c(c3)Br)O)Br)/C(=O)N2
OpenEye OEToolkits 1.5.0	c1cc2c(cc1I)C(=Cc3cc(c(c(c3)Br)O)Br)C(=O)N2
ACDLabs 10.04	Brc1cc(cc(Br)c1O)\C=C3/c2cc(I)ccc2NC3=O
CACTVS 3.341	Oc1c(Br)cc(cc1Br)C=C2C(=O)Nc3ccc(I)cc23
CACTVS 3.341	Oc1c(Br)cc(cc1Br)\C=C/2C(=O)Nc3ccc(I)cc/23

Name:

(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihydro-2H-indol-2-one

ChEMBL:

CHEMBL264949

ZINC:

ZINC000003874852

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).