SEQ2FUN

BioLiP

PDB CCD ID: EXC
Number of entries in BioLiP: 0
Chemical formula: C21 H26 N4 O9 P
InChI: InChI=1S/C21H27N4O9P/c1-20(2)10-5-12-14(6-11(10)21(3,4)25(20)28)33-15-8-24(19(27)23-18(15)22-12)17-7-13(26)16(34-17)9-32-35(29,30)31/h5-6,8,13,16-17,26,28H,7,9H2,1-4H3,(H,22,23,27)(H2,29,30,31)/t13-,16+,17+/m0/s1
InChIKey: LNDMWSVZTMCXNG-IAOVAPTHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(c2cc3c(cc2C(N1[O])(C)C)OC4=CN(C(=O)N=C4N3)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)C
CACTVS 3.370CC1(C)N([O])C(C)(C)c2cc3OC4=CN([C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)C(=O)N=C4Nc3cc12
CACTVS 3.370CC1(C)N([O])C(C)(C)c2cc3OC4=CN([CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5)C(=O)N=C4Nc3cc12
ACDLabs 12.01O=P(O)(O)OCC5OC(N4C(=O)N=C2C(Oc1cc3c(cc1N2)C(N(O)C3(C)C)(C)C)=C4)CC5O
OpenEye OEToolkits 1.7.0CC1(c2cc3c(cc2C(N1[O])(C)C)OC4=CN(C(=O)N=C4N3)C5CC(C(O5)COP(=O)(O)O)O)C
Name:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-7,7,9,9-tetramethyl-7,8,9,11-tetrahydropyrimido[4',5' :5,6][1,4]oxazino[2,3-f]isoindol-2(3H)-one radical;
nitroxide spin-labeled nucleotide C-spin
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).