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BioLiP

PDB CCD ID: Y
Number of entries in BioLiP: 0
Chemical formula: C18 H22 N5 O7 P
InChI: InChI=1S/C18H22N5O7P/c24-7-12(11-4-2-1-3-5-11)22-17-16-18(20-9-19-17)23(10-21-16)15-6-13(25)14(30-15)8-29-31(26,27)28/h1-5,9-10,12-15,24-25H,6-8H2,(H,19,20,22)(H2,26,27,28)/t12-,13+,14-,15-/m1/s1
InChIKey: GPBCZRLFTIFYIP-LXTVHRRPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH](Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c4ccccc4
CACTVS 3.341OC[C@@H](Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CO)Nc2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O
ACDLabs 10.04O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NC(c3ccccc3)CO)CC4O
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](CO)Nc2c3c(ncn2)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O
Name:2'-DEOXY-N6-(S)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
ZINC: ZINC000058655596
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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