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BioLiP

PDB CCD ID: 9FJ
Number of entries in BioLiP: 4
Chemical formula: C18 H20 N2 O3
InChI: InChI=1S/C18H20N2O3/c1-23-14-5-6-15-12(9-14)3-2-4-13(15)10-20-17-11-19-8-7-16(17)18(21)22/h5-9,11,13,20H,2-4,10H2,1H3,(H,21,22)/t13-/m0/s1
InChIKey: NXQKMWGCRMQRSS-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)CCCC2CNc3cnccc3C(=O)O
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)CCC[C@H]2CNc3cnccc3C(=O)O
CACTVS 3.385COc1ccc2[C@@H](CCCc2c1)CNc3cnccc3C(O)=O
ACDLabs 12.01O=C(O)c1ccncc1NCC2CCCc3c2ccc(c3)OC
CACTVS 3.385COc1ccc2[CH](CCCc2c1)CNc3cnccc3C(O)=O
Name:3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid
ChEMBL: CHEMBL4211946
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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