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BioLiP

PDB CCD ID: 36A
Number of entries in BioLiP: 1
Chemical formula: C21 H25 Cl N6 O5 S
InChI: InChI=1S/C21H25ClN6O5S/c22-12-3-1-2-11(6-12)7-24-18-15-19(26-9-25-18)28(10-27-15)20-17(30)16(29)14(33-20)8-34-5-4-13(23)21(31)32/h1-3,6,9-10,13-14,16-17,20,29-30H,4-5,7-8,23H2,(H,31,32)(H,24,25,26)/t13-,14+,16+,17+,20+/m0/s1
InChIKey: VGYBDYWAAOWMTJ-SWQDORGXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CSCC[C@@H](C(=O)O)N)O)O
CACTVS 3.370N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(Cl)c4)ncnc23)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CSCCC(C(=O)O)N)O)O
ACDLabs 12.01O=C(O)C(N)CCSCC4OC(n2cnc1c(ncnc12)NCc3cccc(Cl)c3)C(O)C4O
CACTVS 3.370N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(Cl)c4)ncnc23)C(O)=O
Name:(S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)butanoic acid
ChEMBL: CHEMBL1230055
ZINC: ZINC000058633002
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)(download the PDF file).
  • 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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