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BioLiP

PDB CCD ID: SX2
Number of entries in BioLiP: 4
Chemical formula: C9 H9 Br N2 O3
InChI: InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)
InChIKey: XFYYQDHEDOXWGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ncc1Br)NC(=O)CCC(=O)O
CACTVS 3.341OC(=O)CCC(=O)Nc1ccc(Br)cn1
ACDLabs 10.04O=C(Nc1ncc(Br)cc1)CCC(=O)O
Name:4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid
ChEMBL: CHEMBL1236104
DrugBank: DB08578
ZINC: ZINC000000187925
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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