SEQ2FUN

BioLiP

PDB CCD ID: 6TW
Number of entries in BioLiP: 0
Chemical formula: C22 H23 N6 O7 P
InChI: InChI=1S/C22H23N6O7P/c1-11(29)24-14-6-12-4-2-3-5-13(12)7-15(14)25-22-26-20-19(21(31)27-22)23-10-28(20)18-8-16(30)17(35-18)9-34-36(32)33/h2-7,10,16-18,30,32-33H,8-9H2,1H3,(H,24,29)(H2,25,26,27,31)/t16-,17+,18+/m0/s1
InChIKey: PHWBALFMSFTYFU-RCCFBDPRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=O)Nc1cc2ccccc2cc1NC3=Nc4c(ncn4[C@H]5C[C@@H]([C@H](O5)COP(O)O)O)C(=O)N3
CACTVS 3.385CC(=O)Nc1cc2ccccc2cc1NC3=Nc4n(cnc4C(=O)N3)[CH]5C[CH](O)[CH](COP(O)O)O5
CACTVS 3.385CC(=O)Nc1cc2ccccc2cc1NC3=Nc4n(cnc4C(=O)N3)[C@H]5C[C@H](O)[C@@H](COP(O)O)O5
OpenEye OEToolkits 2.0.5CC(=O)Nc1cc2ccccc2cc1NC3=Nc4c(ncn4C5CC(C(O5)COP(O)O)O)C(=O)N3
Name:[(2~{R},3~{S},5~{R})-5-[2-[(3-acetamidonaphthalen-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
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).