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BioLiP

PDB CCD ID: GWD
Number of entries in BioLiP: 6
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1I)/C(=C\c3cc(c(c(c3)Br)O)Br)/C(=O)N2
OpenEye OEToolkits 1.5.0c1cc2c(cc1I)C(=Cc3cc(c(c(c3)Br)O)Br)C(=O)N2
ACDLabs 10.04Brc1cc(cc(Br)c1O)\C=C3/c2cc(I)ccc2NC3=O
CACTVS 3.341Oc1c(Br)cc(cc1Br)C=C2C(=O)Nc3ccc(I)cc23
CACTVS 3.341Oc1c(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, Peter L 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).

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