BioLiP

PDB

BioLiP

PDB CCD ID:

DRH

Number of entries in BioLiP:

Chemical formula:

C27 H36 N2 O4

InChI:

InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m0/s1

InChIKey:

QPKIEBNVIOELIR-MHZLTWQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2nc3ccccc3o2
CACTVS 3.341	CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
ACDLabs 10.04	O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC
OpenEye OEToolkits 1.5.0	CCCCCCC[N@@](CCc1ccc(cc1)O[C@@](C)(CC)C(=O)O)c2nc3ccccc3o2
CACTVS 3.341	CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2

Name:

(2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID

ChEMBL:

CHEMBL477119

ZINC:

ZINC000016052166

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).