SEQ2FUN

BioLiP

PDB CCD ID: A1JCG
Number of entries in BioLiP: 2
Chemical formula: C19 H27 Cl N9 O8 P
InChI: InChI=1S/C19H27ClN9O8P/c20-18-23-15(22-9-3-1-2-4-9)10-6-21-29(16(10)24-18)17-14(32)13(31)11(37-17)7-36-19(8-30,38(33,34)35)5-12-25-27-28-26-12/h6,9,11,13-14,17,30-32H,1-5,7-8H2,(H,22,23,24)(H2,33,34,35)(H,25,26,27,28)/t11-,13-,14-,17-,19-/m1/s1
InChIKey: PVVWULAPDGYSNQ-XTKAHFKISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c2c(nc(nc2n(n1)C3C(C(C(O3)COC(Cc4n[nH]nn4)(CO)P(=O)(O)O)O)O)Cl)NC5CCCC5
OpenEye OEToolkits 2.0.7c1c2c(nc(nc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[C@@](Cc4n[nH]nn4)(CO)P(=O)(O)O)O)O)Cl)NC5CCCC5
CACTVS 3.385OC[C](Cc1n[nH]nn1)(OC[CH]2O[CH]([CH](O)[CH]2O)n3ncc4c(NC5CCCC5)nc(Cl)nc34)[P](O)(O)=O
CACTVS 3.385OC[C@](Cc1n[nH]nn1)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ncc4c(NC5CCCC5)nc(Cl)nc34)[P](O)(O)=O
Name:[(2~{R})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-1-oxidanyl-3-(2~{H}-1,2,3,4-tetrazol-5-yl)propan-2-yl]phosphonic acid
ChEMBL: CHEMBL5766775
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).