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BioLiP Library

PDB CCD ID: B4L
Number of entries in BioLiP: 2
Chemical formula: C13 H19 N5 O
InChI: InChI=1S/C13H19N5O/c1-17-7-3-4-9(8-17)15-13-16-10-5-6-14-11(10)12(19)18(13)2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKey: DIBDHOFCFXCFCB-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCCC(C1)NC2=Nc3cc[nH]c3C(=O)N2C
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN1CCC[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C
CACTVS 3.385CN1CCC[CH](C1)NC2=Nc3cc[nH]c3C(=O)N2C
Name:3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
ChEMBL: CHEMBL4449886
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)(download the PDF file).
  • 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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