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BioLiP

PDB CCD ID: TB3
Number of entries in BioLiP: 1
Chemical formula: C10 H7 Br Cl N O3
InChI: InChI=1S/C10H7BrClNO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3-
InChIKey: ARCZKZYKNUNGNI-ARJAWSKDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cc(Cl)c(NC(=O)\C=C/C(=O)O)cc1
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)Cl)NC(=O)C=CC(=O)O
CACTVS 3.385OC(=O)C=CC(=O)Nc1ccc(Br)cc1Cl
CACTVS 3.385OC(=O)\C=C/C(=O)Nc1ccc(Br)cc1Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)Cl)NC(=O)/C=C\C(=O)O
Name:(2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid
ZINC: ZINC000031719620
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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