BioLiP

PDB

BioLiP

PDB CCD ID:

IZ7

Number of entries in BioLiP:

Chemical formula:

C18 H23 N O4

InChI:

InChI=1S/C18H23NO4/c1-10(7-9-15(20)21)6-8-14-16-13(4)19-23-18(16)12(3)11(2)17(14)22-5/h6H,7-9H2,1-5H3,(H,20,21)/b10-6+

InChIKey:

UXESCOKZPLKWGE-UXBLZVDNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c(c2c1onc2C)CC=C(C)CCC(=O)O)OC)C
ACDLabs 12.01	O=C(O)CCC(\C)=C\Cc1c(OC)c(C)c(C)c2onc(C)c12
CACTVS 3.385	COc1c(C)c(C)c2onc(C)c2c1CC=C(C)CCC(O)=O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(c2c1onc2C)C/C=C(\C)/CCC(=O)O)OC)C
CACTVS 3.385	COc1c(C)c(C)c2onc(C)c2c1C\C=C(C)\CCC(O)=O

Name:

(4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid

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).