SEQ2FUN

BioLiP

PDB CCD ID: CVR
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N5 O12 P2
InChI: InChI=1S/C16H23N5O12P2/c17-14-9-15-19-5-20(14)7-1-6(10(22)11(7)23)2-30-34(26,27)33-35(28,29)31-3-8-12(24)13(25)16(32-8)21(15)4-18-9/h4-8,10-13,16-17,22-25H,1-3H2,(H,26,27)(H,28,29)/b17-14+/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1
InChIKey: WXTUXMLWWNQYJT-BKYLUIDASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5CC(C(C5O)O)N(C2=N)C=N3)O)O)O)O
ACDLabs 12.01O=P4(OCC5C(O)C(O)C(N1C(=[N@H])c2ncn(c2N=C1)C3OC(C(O)C3O)COP(=O)(O)O4)C5)O
OpenEye OEToolkits 1.7.6[H]/N=C/1\c2c3n(cn2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O[P@](=O)(OC[C@H]5C[C@@H](N1C=N3)[C@@H]([C@@H]5O)O)O)O)O)O
CACTVS 3.370O[CH]1[CH](O)[CH]2C[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=N)[N]2C=Nc45
CACTVS 3.370O[C@H]1[C@@H](O)[C@H]2C[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45
Name:Cyclic adenosine 5'-diphosphocarbocyclic ribose
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).