SEQ2FUN

BioLiP

PDB CCD ID: S7K
Number of entries in BioLiP: 4
Chemical formula: C22 H26 N4
InChI: InChI=1S/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/m0/s1
InChIKey: NRRPWROZZNIOKD-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccnc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc(N)n3)c1
ACDLabs 12.01n1ccc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)N
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCc2cccc(c2)[C@H](Cc3cc(cc(n3)N)C)N
CACTVS 3.385Cc1ccnc(CCc2cccc(c2)[CH](N)Cc3cc(C)cc(N)n3)c1
Name:(S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL3262020
ZINC: ZINC000098209391
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).