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BioLiP

PDB CCD ID: FKX
Number of entries in BioLiP: 4
Chemical formula: C12 H14 N2 O3
InChI: InChI=1S/C12H14N2O3/c1-7(2)6-14-10-5-8(11(15)16)3-4-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKey: LBPMNHWGWCEKQH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CN1C(=O)Nc2ccc(cc12)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CN1c2cc(ccc2NC1=O)C(=O)O
ACDLabs 12.01O=C(O)c1ccc2NC(=O)N(CC(C)C)c2c1
Name:3-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic 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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