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BioLiP

PDB CCD ID: PW5
Number of entries in BioLiP: 1
Chemical formula: C11 H13 Br N2 O3
InChI: InChI=1S/C11H13BrN2O3/c1-6-5-8(13-7(2)11(6)12)14-9(15)3-4-10(16)17/h5H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKey: AYWBCWUDJKSIMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1Br)C)NC(=O)CCC(=O)O
CACTVS 3.385Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br
Name:4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
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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