BioLiP

PDB

BioLiP

PDB CCD ID:

QD0

Number of entries in BioLiP:

Chemical formula:

C12 H17 N3 O4

InChI:

InChI=1S/C12H17N3O4/c1-7-3-9(19-14-7)5-11(17)15-6-8(16)4-10(15)12(18)13-2/h3,8,10,16H,4-6H2,1-2H3,(H,13,18)/t8-,10+/m1/s1

InChIKey:

RKIBNEDMQYMQFM-SCZZXKLOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)[CH]1C[CH](O)CN1C(=O)Cc2onc(C)c2
ACDLabs 12.01	O=C(N1C(C(=O)NC)CC(O)C1)Cc2onc(c2)C
OpenEye OEToolkits 1.9.2	Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NC)O
OpenEye OEToolkits 1.9.2	Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NC)O
CACTVS 3.385	CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc2onc(C)c2

Name:

(2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

ChEMBL:

CHEMBL3108879

ZINC:

ZINC000095921109

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).