SEQ2FUN

BioLiP

PDB CCD ID: VPG
Number of entries in BioLiP: 2
Chemical formula: C18 H20 Cl2 N5 O7 P
InChI: InChI=1S/C18H20Cl2N5O7P/c19-11-4-2-1-3-9(11)5-21-15-10-6-22-25(16(10)24-18(20)23-15)17-14(27)13(26)12(32-17)7-31-8-33(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1
InChIKey: VAGWGCSOWAKFTM-VMUDFCTBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2c3cnn(c3nc(n2)Cl)C4C(C(C(O4)COCP(=O)(O)O)O)O)Cl
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2c3cnn(c3nc(n2)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)COCP(=O)(O)O)O)O)Cl
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC[P](O)(O)=O)n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc23
ACDLabs 12.01c1(c(cccc1)CNc2c3c(nc(n2)Cl)n(nc3)C4C(C(C(COCP(=O)(O)O)O4)O)O)Cl
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1COC[P](O)(O)=O)n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc23
Name:6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL4785716
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).