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BioLiP

PDB CCD ID: VWN
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N5 O2
InChI: InChI=1S/C17H19N5O2/c1-21-13-5-3-2-4-12(13)18-15(21)10-14-19-16(11-17(23)20-14)22-6-8-24-9-7-22/h2-5,11H,6-10H2,1H3,(H,19,20,23)
InChIKey: XLESLWHDVUIEMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1c2ccccc2nc1CC3=NC(=CC(=O)N3)N4CCOCC4
CACTVS 3.385Cn1c(CC2=NC(=CC(=O)N2)N3CCOCC3)nc4ccccc14
ACDLabs 12.01O=C1C=C(N=C(N1)Cc3nc2ccccc2n3C)N4CCOCC4
Name:2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimidin-4(3H)-one
ChEMBL: CHEMBL2064330
ZINC: ZINC000084727627
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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