SEQ2FUN

BioLiP

PDB CCD ID: 2BU
Number of entries in BioLiP: 0
Chemical formula: C14 H22 N5 O9 P
InChI: InChI=1S/C14H22N5O9P/c20-3-9(23)8(22)2-15-13-12-14(17-5-16-13)19(6-18-12)11-1-7(21)10(28-11)4-27-29(24,25)26/h5-11,20-23H,1-4H2,(H,15,16,17)(H2,24,25,26)/t7-,8+,9-,10+,11+/m0/s1
InChIKey: AIFKZZYQDFSUSI-OGBGREFGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)NC[C@H]([C@H](CO)O)O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCC(O)C(O)CO)CC3O
CACTVS 3.341OC[CH](O)[CH](O)CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
CACTVS 3.341OC[C@H](O)[C@H](O)CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)NCC(C(CO)O)O
Name:(2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE MONO PHOSPHORIC ACID
ZINC: ZINC000058655688
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).