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BioLiP

PDB CCD ID: 9DJ
Number of entries in BioLiP: 6
Chemical formula: C24 H25 N3 O2
InChI: InChI=1S/C24H25N3O2/c1-27(19-8-3-2-4-9-19)20-10-11-21-17(14-20)6-5-7-18(21)15-26-23-16-25-13-12-22(23)24(28)29/h2-4,8-14,16,18,26H,5-7,15H2,1H3,(H,28,29)/t18-/m0/s1
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(c1ccccc1)c2ccc3[CH](CCCc3c2)CNc4cnccc4C(O)=O
OpenEye OEToolkits 2.0.6CN(c1ccccc1)c2ccc3c(c2)CCCC3CNc4cnccc4C(=O)O
CACTVS 3.385CN(c1ccccc1)c2ccc3[C@@H](CCCc3c2)CNc4cnccc4C(O)=O
ACDLabs 12.01c1cc(C(O)=O)c(cn1)NCC2CCCc3c2ccc(c3)N(c4ccccc4)C
OpenEye OEToolkits 2.0.6CN(c1ccccc1)c2ccc3c(c2)CCC[C@H]3CNc4cnccc4C(=O)O
Name:3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid
ChEMBL: CHEMBL4216044
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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