SEQ2FUN

BioLiP

PDB CCD ID: A1A6R
Number of entries in BioLiP: 1
Chemical formula: C13 H16 Cl N4 O12 P3
InChI: InChI=1S/C13H16ClN4O12P3/c1-2-13(6-27-32(23,24)30-33(25,26)29-31(20,21)22)8(19)5-9(28-13)18-4-3-7-10(15)16-12(14)17-11(7)18/h1,3-4,8-9,19H,5-6H2,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/t8-,9+,13+/m0/s1
InChIKey: NQMWULQTTWGPJA-IGJMFERPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#C[C@]1([C@H](C[C@@H](O1)n2ccc3c2nc(nc3N)Cl)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.385Nc1nc(Cl)nc2n(ccc12)[CH]3C[CH](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C
OpenEye OEToolkits 2.0.7C#CC1(C(CC(O1)n2ccc3c2nc(nc3N)Cl)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.385Nc1nc(Cl)nc2n(ccc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C
ACDLabs 14.52O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1(C#C)OC(CC1O)n1ccc2c(N)nc(Cl)nc21
Name:2-chloro-7-{(4xi)-2-deoxy-4-ethynyl-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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).