BioLiP

PDB

BioLiP

PDB CCD ID:

8RB

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N3 O4

InChI:

InChI=1S/C17H16ClN3O4/c1-9-3-4-13(20-19-9)10(2)24-16-8-15-11(7-12(16)18)14(21-25-15)5-6-17(22)23/h3-4,7-8,10H,5-6H2,1-2H3,(H,22,23)/t10-/m1/s1

InChIKey:

YWASLAPMFGBZQP-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(nn1)[C@@H](C)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O
OpenEye OEToolkits 2.0.6	Cc1ccc(nn1)C(C)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O
CACTVS 3.385	C[CH](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccc(C)nn3
CACTVS 3.385	C[C@@H](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccc(C)nn3

Name:

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

ChEMBL:

CHEMBL4081917

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).