SEQ2FUN

BioLiP

PDB CCD ID: FTG
Number of entries in BioLiP: 6
Chemical formula: C31 H40 N8 O5
InChI: InChI=1S/C31H40N8O5/c32-23(30(43)35-13-12-19-6-9-22(40)10-7-19)11-8-21(16-34-15-20-4-2-1-3-5-20)14-24-26(41)27(42)31(44-24)39-18-38-25-28(33)36-17-37-29(25)39/h1-7,9-10,17-18,21,23-24,26-27,31,34,40-42H,8,11-16,32H2,(H,35,43)(H2,33,36,37)/t21-,23-,24+,26+,27+,31+/m0/s1
InChIKey: BSSHHGWCSNARRG-FRWVVBMCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C(CCC(CC3OC(n1c2ncnc(c2nc1)N)C(C3O)O)CNCc4ccccc4)N)NCCc5ccc(cc5)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC[C@@H](CC[C@@H](C(=O)NCCc2ccc(cc2)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385N[C@@H](CC[C@H](CNCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=O)NCCc5ccc(O)cc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNCC(CCC(C(=O)NCCc2ccc(cc2)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385N[CH](CC[CH](CNCc1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=O)NCCc5ccc(O)cc5
Name:(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide;
(S)-SKI-72
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).