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BioLiP

PDB CCD ID: K07
Number of entries in BioLiP: 5
Chemical formula: C10 H14 Cl N3 O
InChI: InChI=1S/C10H14ClN3O/c1-14(5-8-2-3-15-6-8)10-9(11)4-12-7-13-10/h4,7-8H,2-3,5-6H2,1H3/t8-/m1/s1
InChIKey: OYKZBUOZAYBEHE-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CC1CCOC1)c2c(cncn2)Cl
CACTVS 3.385CN(C[C@H]1CCOC1)c2ncncc2Cl
ACDLabs 12.01n2c(N(CC1COCC1)C)c(cnc2)Cl
OpenEye OEToolkits 2.0.6CN(C[C@H]1CCOC1)c2c(cncn2)Cl
CACTVS 3.385CN(C[CH]1CCOC1)c2ncncc2Cl
Name:5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine
ZINC: ZINC000097166125
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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