BioLiP

PDB

BioLiP

PDB CCD ID:

E5T

Number of entries in BioLiP:

Chemical formula:

C15 H17 N O3

InChI:

InChI=1S/C15H17NO3/c1-8-14(9(2)19-16-8)11-5-12(7-13(17)6-11)15(18)10-3-4-10/h5-7,10,15,17-18H,3-4H2,1-2H3/t15-/m1/s1

InChIKey:

USPBPHTUVMOACY-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)C3CC3
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2cc(cc(c2)O)C(C3CC3)O
CACTVS 3.385	Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)C3CC3
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](C3CC3)O

Name:

3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol

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).