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BioLiP

PDB CCD ID: 75G
Number of entries in BioLiP: 2
Chemical formula: C10 H11 Cl N5 O5 P S
InChI: InChI=1S/C10H11ClN5O5PS/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,14,15)/t3-,5-,6-,9-,22+/m1/s1
InChIKey: PMTFGHJSNPKVBG-FHIGPPGSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]4[CH]3O
OpenEye OEToolkits 2.0.5c1nc2c(nc(nc2n1C3C(C4C(O3)COP(=O)(O4)S)O)Cl)N
CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O
OpenEye OEToolkits 2.0.5c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O4)S)O)Cl)N
ACDLabs 12.01c4(nc3n(C2OC1COP(S)(=O)OC1C2O)cnc3c(N)n4)Cl
Name:(2S,4aR,6R,7R,7aS)-6-(6-amino-2-chloro-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one;
Sp-2-Cl-cAMPS;
2-Chloroadenosine-3', 5'-cyclic monophosphorothioate, Sp-isomer
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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