BioLiP

PDB

BioLiP

PDB CCD ID:

QUR

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O5

InChI:

InChI=1S/C14H14N2O5/c1-7-5-16(6-9(7)13(18)19)12(17)8-3-2-4-10-11(8)21-14(20)15-10/h2-4,7,9H,5-6H2,1H3,(H,15,20)(H,18,19)/t7-,9-/m0/s1

InChIKey:

TZMSGRKICMJVLM-CBAPKCEASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN(C[CH]1C(O)=O)C(=O)c2cccc3NC(=O)Oc23
OpenEye OEToolkits 2.0.7	CC1CN(CC1C(=O)O)C(=O)c2cccc3c2OC(=O)N3
CACTVS 3.385	C[C@H]1CN(C[C@@H]1C(O)=O)C(=O)c2cccc3NC(=O)Oc23
OpenEye OEToolkits 2.0.7	C[C@H]1CN(C[C@@H]1C(=O)O)C(=O)c2cccc3c2OC(=O)N3
ACDLabs 12.01	O=C(O)C1CN(CC1C)C(=O)c1cccc2NC(=O)Oc12

Name:

(3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid

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).