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BioLiP

PDB CCD ID: S20
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N4 O
InChI: InChI=1S/C22H26N4O/c1-14-8-18(25-21(23)10-14)7-6-16-4-3-5-17(12-16)20(27)13-19-9-15(2)11-22(24)26-19/h3-5,8-12,20,27H,6-7,13H2,1-2H3,(H2,23,25)(H2,24,26)/t20-/m0/s1
InChIKey: UYRPOLYEPACPCW-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(c2)[C@@H](O)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)O
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(c2)[CH](O)Cc3cc(C)cc(N)n3)c1
ACDLabs 12.01n1c(N)cc(cc1CCc2cccc(c2)C(O)Cc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)[C@H](Cc3cc(cc(n3)N)C)O
Name:(1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol
ZINC: ZINC000098209385
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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