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BioLiP

PDB CCD ID: KOH
Number of entries in BioLiP: 2
Chemical formula: C12 H11 Cl N2 O3
InChI: InChI=1S/C12H11ClN2O3/c13-9-7-8(12-14-4-5-15-12)1-2-10(9)18-6-3-11(16)17/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17)
InChIKey: JDFUCVHWLSVLIA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCOc1ccc(cc1Cl)c2[nH]ccn2
OpenEye OEToolkits 2.0.5c1cc(c(cc1c2[nH]ccn2)Cl)OCCC(=O)O
Name:3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid
ZINC: ZINC000584905567
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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