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BioLiP

PDB CCD ID: S42
Number of entries in BioLiP: 2
Chemical formula: C23 H29 N5
InChI: InChI=1S/C23H29N5/c1-15-8-20(27-22(25)10-15)7-6-17-4-3-5-18(12-17)19(14-24)13-21-9-16(2)11-23(26)28-21/h3-5,8-12,19H,6-7,13-14,24H2,1-2H3,(H2,25,27)(H2,26,28)/t19-/m0/s1
InChIKey: ZFHITWHLDPDYFG-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(c2)[C@H](CN)Cc3cc(C)cc(N)n3)c1
ACDLabs 12.01n1c(N)cc(cc1CCc2cccc(c2)C(Cc3nc(N)cc(c3)C)CN)C
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(c2)[CH](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)CN
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)[C@@H](Cc3cc(cc(n3)N)C)CN
Name:6-[(2R)-3-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}propyl]-4-methylpyridin-2-amine
ZINC: ZINC000098209387
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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