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BioLiP

PDB CCD ID: 3B4
Number of entries in BioLiP: 2
Chemical formula: C13 H17 N O2
InChI: InChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)
InChIKey: JSXMFCCPQQJLCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)NC2CCCCC2
CACTVS 3.341OC(=O)c1ccccc1NC2CCCCC2
ACDLabs 10.04O=C(O)c2c(NC1CCCCC1)cccc2
Name:2-(cyclohexylamino)benzoic acid
DrugBank: DB07038
ZINC: ZINC000021999434
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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