SEQ2FUN

BioLiP

PDB CCD ID: H5V
Number of entries in BioLiP: 3
Chemical formula: C12 H16 N4 O4
InChI: InChI=1S/C12H16N4O4/c1-12(19)8(18)7(4-17)20-11(12)16-3-2-6-9(13)14-5-15-10(6)16/h2-3,5,7-8,11,17-19H,4H2,1H3,(H2,13,14,15)/t7-,8-,11-,12-/m1/s1
InChIKey: IRZRJANZDIOOIF-GAJNKVMBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C(C(OC1n2ccc3c2ncnc3N)CO)O)O
ACDLabs 12.01OC1C(C(OC1CO)n3c2c(c(ncn2)N)cc3)(C)O
OpenEye OEToolkits 2.0.6C[C@]1([C@@H]([C@H](O[C@H]1n2ccc3c2ncnc3N)CO)O)O
CACTVS 3.385C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2ccc3c(N)ncnc23
CACTVS 3.385C[C]1(O)[CH](O)[CH](CO)O[CH]1n2ccc3c(N)ncnc23
Name:7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL236207
ZINC: ZINC000003988128
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).