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BioLiP

PDB CCD ID: 6HB
Number of entries in BioLiP: 0
Chemical formula: C14 H20 N5 O7 P
InChI: InChI=1S/C14H20N5O7P/c1-2-8(20)4-15-13-12-14(17-6-16-13)19(7-18-12)11-3-9(21)10(26-11)5-25-27(22,23)24/h2,6-11,20-21H,1,3-5H2,(H,15,16,17)(H2,22,23,24)/t8-,9-,10+,11+/m0/s1
InChIKey: KQKWEOLKIBWBEK-UKKRHICBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH](CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C=C
CACTVS 3.385O[C@H](CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C=C
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCC(O)/C=C)CC3O
OpenEye OEToolkits 1.7.6C=C[C@@H](CNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.7.6C=CC(CNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)O
Name:2'-deoxy-N-[(2S)-2-hydroxybut-3-en-1-yl]adenosine 5'-(dihydrogen phosphate)
ZINC: ZINC000263620667
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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