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BioLiP

PDB CCD ID: B8O
Number of entries in BioLiP: 2
Chemical formula: C21 H25 N5 O3
InChI: InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
InChIKey: PUFPGLSWMMJNSE-LSDHHAIUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C[CH](C[CH](C1)c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C
CACTVS 3.385CN1C[C@@H](C[C@@H](C1)c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C
OpenEye OEToolkits 2.0.6CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5
OpenEye OEToolkits 2.0.6CN1C[C@H](C[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5
ACDLabs 12.01C1(CN(CC(C1)NC2=Nc3c(C(N2C)=O)ncc3)C)c4cc5c(cc4)OCCO5
Name:2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
ChEMBL: CHEMBL4574669
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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