SEQ2FUN

BioLiP

PDB CCD ID: KV4
Number of entries in BioLiP: 0
Chemical formula: C27 H31 Cl N6 O3 S
InChI: InChI=1S/C27H31ClN6O3S/c28-20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-30-11-1-2-12-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-10,15-16,21,23-24,27,30,35-36H,1-2,11-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
InChIKey: MOBXZFNRPCKUOV-VBHAUSMQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CNCCCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl
ACDLabs 12.01C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc4ccc(cc4)c5ccc(cc5)Cl
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCCNCc4ccc(cc4)c5ccc(Cl)cc5)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1cc(ccc1CNCCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCCNCc4ccc(cc4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O
Name:5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine;
SGC8158
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).