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BioLiP

PDB CCD ID: RA0
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N2 O2
InChI: InChI=1S/C20H20N2O2/c1-2-22(17-8-5-6-15(14-17)10-13-20(23)24)19-12-11-16-7-3-4-9-18(16)21-19/h3-9,11-12,14H,2,10,13H2,1H3,(H,23,24)
InChIKey: CGGUWDMVJGUARS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCN(c1cccc(c1)CCC(=O)O)c2ccc3ccccc3n2
ACDLabs 12.01OC(CCc1cc(ccc1)N(CC)c3nc2ccccc2cc3)=O
CACTVS 3.385CCN(c1cccc(CCC(O)=O)c1)c2ccc3ccccc3n2
Name:3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic 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)(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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