BioLiP

PDB

BioLiP

PDB CCD ID:

P3Z

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.0	COc1ccc(cc1)C(c2cncnc2)(C3CC3)O
OpenEye OEToolkits 1.7.0	COc1ccc(cc1)[C@](c2cncnc2)(C3CC3)O
CACTVS 3.370	COc1ccc(cc1)[C@@](O)(C2CC2)c3cncnc3
CACTVS 3.370	COc1ccc(cc1)[C](O)(C2CC2)c3cncnc3
ACDLabs 12.01	OC(c1cncnc1)(c2ccc(OC)cc2)C3CC3

Name:

(S)-cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol

ZINC:

ZINC000000057202

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).