SEQ2FUN

BioLiP

PDB CCD ID: HUV
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N O14 P3
InChI: InChI=1S/C15H20NO14P3/c1-26-15(18)10-2-3-11-9(6-10)4-5-16(11)14-7-12(17)13(28-14)8-27-32(22,23)30-33(24,25)29-31(19,20)21/h2-6,12-14,17H,7-8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t12-,13+,14-/m0/s1
InChIKey: QKUDYNPYMMJGEH-MJBXVCDLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccc2n(ccc2c1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 2.0.6COC(=O)c1ccc2c(c1)ccn2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
ACDLabs 12.01O=C(c3ccc1c(ccn1C2CC(C(O2)COP(=O)(O)OP(O)(=O)OP(O)(=O)O)O)c3)OC
OpenEye OEToolkits 2.0.6COC(=O)c1ccc2c(c1)ccn2[C@@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.385COC(=O)c1ccc2n(ccc2c1)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
Name:methyl 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-D-erythro-pentofuranosyl}-1H-indole-5-carboxylate
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).