SEQ2FUN

BioLiP

PDB CCD ID: H07
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl N5 O6 P S
InChI: InChI=1S/C17H17ClN5O6PS/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKey: BCGHHRAUZWOTNH-XNIJJKJLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc5ccc(Sc2nc1c(ncnc1n2C4OC3COP(=O)(OC3C4OC)O)N)cc5
CACTVS 3.385CO[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3c(Sc4ccc(Cl)cc4)nc5c(N)ncnc35
OpenEye OEToolkits 1.7.6COC1C2C(COP(=O)(O2)O)OC1n3c4c(c(ncn4)N)nc3Sc5ccc(cc5)Cl
OpenEye OEToolkits 1.7.6CO[C@@H]1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1n3c4c(c(ncn4)N)nc3Sc5ccc(cc5)Cl
CACTVS 3.385CO[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3c(Sc4ccc(Cl)cc4)nc5c(N)ncnc35
Name:(2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide
ChEMBL: CHEMBL397985
ZINC: ZINC000013816333
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).