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BioLiP

PDB CCD ID: MJ7
Number of entries in BioLiP: 5
Chemical formula: C27 H31 Cl N6 O3 S
InChI: InChI=1S/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
InChIKey: UDFJXRJYAZANFF-VBHAUSMQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCCSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCCNCc4cccc(c4)c5ccc(Cl)cc5)[CH](O)[CH]3O
ACDLabs 12.01C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc5cc(c4ccc(cc4)Cl)ccc5
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCCNCc4cccc(c4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Name:5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine
ChEMBL: CHEMBL5185202
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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