SEQ2FUN

BioLiP

PDB CCD ID: A1A79
Number of entries in BioLiP: 1
Chemical formula: C18 H18 Cl2 N4 O4
InChI: InChI=1S/C18H18Cl2N4O4/c1-18(27)13(26)17(24-5-4-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17-,18+/m1/s1
InChIKey: NVZVVFMXEHOMQR-FOOXYVKASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]1(O)[C@@H](O)[C@@H](O[C@@H]1[C@H](O)c2ccc(Cl)c(Cl)c2)n3ccc4c(N)ncnc34
OpenEye OEToolkits 2.0.7CC1(C(C(OC1C(c2ccc(c(c2)Cl)Cl)O)n3ccc4c3ncnc4N)O)O
ACDLabs 14.52Clc1ccc(cc1Cl)C(O)C1OC(n2ccc3c(N)ncnc32)C(O)C1(C)O
OpenEye OEToolkits 2.0.7C[C@@]1([C@H]([C@@H](O[C@@H]1[C@@H](c2ccc(c(c2)Cl)Cl)O)n3ccc4c3ncnc4N)O)O
CACTVS 3.385C[C]1(O)[CH](O)[CH](O[CH]1[CH](O)c2ccc(Cl)c(Cl)c2)n3ccc4c(N)ncnc34
Name:7-[(3xi,5R)-5-C-(3,4-dichlorophenyl)-3-C-methyl-beta-D-ribofuranosyl]-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).