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BioLiP Library

PDB CCD ID: 7GF
Number of entries in BioLiP: 1
Chemical formula: C13 H13 Br N2 O3 S
InChI: InChI=1S/C13H13BrN2O3S/c1-19-13(18)10(6-15)12-16(11(17)7-20-12)9-4-2-8(14)3-5-9/h2-5H,6-7,15H2,1H3/b12-10-
InChIKey: UEDYOLMWFOHHRV-BENRWUELSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C(/CN)=C/1SCC(=O)N/1c2ccc(Br)cc2
OpenEye OEToolkits 2.0.6COC(=O)C(=C1N(C(=O)CS1)c2ccc(cc2)Br)CN
OpenEye OEToolkits 2.0.6COC(=O)/C(=C\1/N(C(=O)CS1)c2ccc(cc2)Br)/CN
CACTVS 3.385COC(=O)C(CN)=C1SCC(=O)N1c2ccc(Br)cc2
Name:methyl (2Z)-3-azanyl-2-[3-(4-bromophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]propanoate
ZINC: ZINC000584905449
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)(download the PDF file).
  • 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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