BioLiP

PDB

BioLiP

PDB CCD ID:

8R5

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl N2 O4

InChI:

InChI=1S/C17H15ClN2O4/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22/h2-4,7-10H,5-6H2,1H3,(H,21,22)/t10-/m1/s1

InChIKey:

WPAHVUADNLXSOM-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(c1ccccn1)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O
OpenEye OEToolkits 2.0.6	C[C@H](c1ccccn1)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O
CACTVS 3.385	C[C@@H](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccccn3
CACTVS 3.385	C[CH](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccccn3

Name:

3-[5-chloranyl-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid

ChEMBL:

CHEMBL4091152

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).