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BioLiP

PDB CCD ID: P3Z
Number of entries in BioLiP: 1
Chemical formula: C15 H16 N2 O2
InChI: InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3/t15-/m0/s1
InChIKey: HUTDUHSNJYTCAR-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc(cc1)C(c2cncnc2)(C3CC3)O
OpenEye OEToolkits 1.7.0COc1ccc(cc1)[C@](c2cncnc2)(C3CC3)O
CACTVS 3.370COc1ccc(cc1)[C@@](O)(C2CC2)c3cncnc3
CACTVS 3.370COc1ccc(cc1)[C](O)(C2CC2)c3cncnc3
ACDLabs 12.01OC(c1cncnc1)(c2ccc(OC)cc2)C3CC3
Name:(S)-cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol
ZINC: ZINC000000057202
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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