SEQ2FUN

BioLiP

PDB CCD ID: S71
Number of entries in BioLiP: 8
Chemical formula: C22 H28 N6
InChI: InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m0/s1
InChIKey: HKLFDCGBVFYQPQ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCc2cncc(c2)[CH](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)C(Cc3cc(cc(n3)N)C)CN
CACTVS 3.385Cc1cc(N)nc(CCc2cncc(c2)[C@H](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)[C@@H](Cc3cc(cc(n3)N)C)CN
ACDLabs 12.01n1c(N)cc(cc1CCc2cc(cnc2)C(Cc3nc(N)cc(c3)C)CN)C
Name:(R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL3262026
ZINC: ZINC000098209390
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).