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BioLiP Library

PDB CCD ID: 8PA
Number of entries in BioLiP: 2
Chemical formula: C20 H26 N5 O8 P2 S
InChI: InChI=1S/C20H25N5O8P2S/c1-13-18(7-9-32-35(30,31)33-34(27,28)29)36-20(17(26)6-5-15-4-3-8-22-10-15)25(13)12-16-11-23-14(2)24-19(16)21/h3-6,8,10-11,17,26H,7,9,12H2,1-2H3,(H4-,21,23,24,27,28,29,30,31)/p+1/b6-5+/t17-/m0/s1
InChIKey: HUCLASQGRJZNFE-RTRPANQVSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](\C=C\c3cccnc3)O)CCO[P@](=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=O)sc2[C@@H](O)\C=C\c3cccnc3)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)\C=C\c3cccnc3
CACTVS 3.341Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)C=Cc3cccnc3)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C=Cc3cccnc3)O)CCOP(=O)(O)OP(=O)(O)O
Name:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium
ZINC: ZINC000058661274
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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