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BioLiP

PDB CCD ID: 4S4
Number of entries in BioLiP: 1
Chemical formula: C14 H11 Br2 N3 O4
InChI: InChI=1S/C14H11Br2N3O4/c15-9-5-10(19-12(9)16)14(23)18-8-3-1-7(2-4-8)13(22)17-6-11(20)21/h1-5,19H,6H2,(H,17,22)(H,18,23)(H,20,21)
InChIKey: GVWXWAOQVXYEQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=O)(c1nc(c(c1)Br)Br)Nc2ccc(C(=O)NCC(O)=O)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)NCC(=O)O)NC(=O)c2cc(c([nH]2)Br)Br
CACTVS 3.385OC(=O)CNC(=O)c1ccc(NC(=O)c2[nH]c(Br)c(Br)c2)cc1
Name:N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine
ZINC: ZINC000263620482
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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