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BioLiP

PDB CCD ID: V5G
Number of entries in BioLiP: 7
Chemical formula: C23 H22 N4 O
InChI: InChI=1S/C23H22N4O/c24-22-6-2-4-19(26-22)11-8-16-3-1-5-20(13-16)28-15-17-7-9-18-10-12-23(25)27-21(18)14-17/h1-7,9-10,12-14H,8,11,15H2,(H2,24,26)(H2,25,27)
InChIKey: WNELLCJMJQCVPO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cccc(CCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CCc4cccc(n4)N
ACDLabs 12.01c1(nc(ccc1)CCc2cccc(c2)OCc3cc4c(cc3)ccc(N)n4)N
Name:7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine
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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