SEQ2FUN

BioLiP

PDB CCD ID: S5D
Number of entries in BioLiP: 5
Chemical formula: C22 H27 N5
InChI: InChI=1S/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/m1/s1
InChIKey: HPGDXHOKQNTRIC-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(c2)[C@H](N)Cc3cc(C)cc(N)n3)c1
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(c2)[CH](N)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)N
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)[C@@H](Cc3cc(cc(n3)N)C)N
ACDLabs 12.01n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
Name:(R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL3262018
ZINC: ZINC000098209389
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).