BioLiP

PDB

BioLiP

PDB CCD ID:

UNT

Number of entries in BioLiP:

Chemical formula:

C24 H24 N4 O3

InChI:

InChI=1S/C24H24N4O3/c1-17-21(27-23(31-17)20-7-3-2-4-8-20)9-5-6-18-10-12-19(13-11-18)16-22(24(29)30)28-25-14-15-26-28/h2-4,7-8,10-15,22H,5-6,9,16H2,1H3,(H,29,30)/t22-/m0/s1

InChIKey:

MBNINRCJDJMURD-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Cc1oc(nc1CCCc2ccc(C[C@H](n3nccn3)C(O)=O)cc2)c4ccccc4
OpenEye OEToolkits 1.7.0	Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)CC(C(=O)O)n4nccn4
OpenEye OEToolkits 1.7.0	Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)C[C@@H](C(=O)O)n4nccn4
CACTVS 3.352	Cc1oc(nc1CCCc2ccc(C[CH](n3nccn3)C(O)=O)cc2)c4ccccc4
ACDLabs 11.02	O=C(O)C(n1nccn1)Cc2ccc(cc2)CCCc3nc(oc3C)c4ccccc4

Name:

(2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid

ChEMBL:

CHEMBL594034

ZINC:

ZINC000013974182

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).