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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: DF9
Number of entries in BioLiP: 4
Chemical formula: C19 H23 N5 O S
InChI: InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1
InChIKey: DIGGNILBPCEZIV-CVEARBPZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04S(Cc1ccccc1)CC4CN(Cc3cnc2c3ncnc2N)CC4O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N
OpenEye OEToolkits 1.5.0c1ccc(cc1)CSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N
CACTVS 3.341Nc1ncnc2c(CN3C[CH](O)[CH](CSCc4ccccc4)C3)c[nH]c12
CACTVS 3.341Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCc4ccccc4)C3)c[nH]c12
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
ChEMBL: CHEMBL1232180
DrugBank: DB07649
ZINC: ZINC000013647999

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).
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