BioLiP

PDB

BioLiP

PDB CCD ID:

MMB

Number of entries in BioLiP:

Chemical formula:

C25 H28 N2 O5

InChI:

InChI=1S/C25H28N2O5/c1-4-14-31-27-17(2)22(25(28)29)15-19-10-12-21(13-11-19)30-16-23-18(3)32-24(26-23)20-8-6-5-7-9-20/h5-13,22H,4,14-16H2,1-3H3,(H,28,29)/b27-17+/t22-/m1/s1

InChIKey:

YAWURVGPVQWWHE-UJUJBVAOSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(C(=N\OCCC)\C)Cc3ccc(OCc1nc(oc1C)c2ccccc2)cc3
OpenEye OEToolkits 1.5.0	CCCON=C(C)C(Cc1ccc(cc1)OCc2c(oc(n2)c3ccccc3)C)C(=O)O
OpenEye OEToolkits 1.5.0	CCCO/N=C(\C)/[C@@H](Cc1ccc(cc1)OCc2c(oc(n2)c3ccccc3)C)C(=O)O
CACTVS 3.341	CCCO/N=C(C)/[C@@H](Cc1ccc(OCc2nc(oc2C)c3ccccc3)cc1)C(O)=O
CACTVS 3.341	CCCON=C(C)[CH](Cc1ccc(OCc2nc(oc2C)c3ccccc3)cc1)C(O)=O

Name:

(2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)METHOXY]BENZYL}-3-(PROPOXYIMINO)BUTANOIC ACID;
(R,E)-2-(4-((5-METHYL-2-PHENYLOXAZOL-4-YL)METHOXY)BENZYL)-3-(PROPOXYIMINO)BUTANOIC ACID

ZINC:

ZINC000016052251

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).