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BioLiP

PDB CCD ID: ND5
Number of entries in BioLiP: 2
Chemical formula: C10 H9 Br2 N O4
InChI: InChI=1S/C10H9Br2NO4/c11-7-3-6(10(16)8(12)4-7)5-13-17-2-1-9(14)15/h3-5,16H,1-2H2,(H,14,15)/b13-5+
InChIKey: VPPGEQCITQLSNE-WLRTZDKTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCON=Cc1cc(Br)cc(Br)c1O
OpenEye OEToolkits 2.0.7c1c(cc(c(c1C=NOCCC(=O)O)O)Br)Br
CACTVS 3.385OC(=O)CCO\N=C\c1cc(Br)cc(Br)c1O
OpenEye OEToolkits 2.0.7c1c(cc(c(c1/C=N/OCCC(=O)O)O)Br)Br
Name:3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid
ChEMBL: CHEMBL4795232
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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