SEQ2FUN

BioLiP

PDB CCD ID: A1ACZ
Number of entries in BioLiP: 15
Chemical formula: C10 H12 Cl N5 O4
InChI: InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
InChIKey: MHDPPLULTMGBSI-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(c(n2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(Cl)nc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(c(n2)Cl)C3C(C(C(O3)CO)O)O)N
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Cl)nc12
Name:8-chloroadenosine
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).