BioLiP

PDB

BioLiP

PDB CCD ID:

C01

Number of entries in BioLiP:

Chemical formula:

C25 H30 N O5

InChI:

InChI=1S/C25H31NO5/c1-6-8-18-14-20-23(31-26(5)24(20)27)19(9-7-2)21(18)30-22(25(28)29)17-12-10-16(11-13-17)15(3)4/h10-15,22H,6-9H2,1-5H3,(H,28,29)/p-1/t22-/m0/s1

InChIKey:

RYNHNIDEKCRWHJ-QFIPXVFZSA-M

SMILES:

Software	SMILES
CACTVS 3.341	CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[C@H](C([O-])=O)c3ccc(cc3)C(C)C
ACDLabs 10.04	[O-]C(=O)C(Oc2c(cc1c(ON(C1=O)C)c2CCC)CCC)c3ccc(cc3)C(C)C
CACTVS 3.341	CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[CH](C([O-])=O)c3ccc(cc3)C(C)C
OpenEye OEToolkits 1.5.0	CCCc1cc2c(c(c1O[C@@H](c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)C
OpenEye OEToolkits 1.5.0	CCCc1cc2c(c(c1OC(c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)C

Name:

(2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE;
ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST

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).