BioLiP

PDB

BioLiP

PDB CCD ID:

S1M

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O4

InChI:

InChI=1S/C9H14N2O4/c1-6(12)11-4-3-10-9(14)7(11)5-8(13)15-2/h7H,3-5H2,1-2H3,(H,10,14)/t7-/m0/s1

InChIKey:

XXDJRDKSNTXOKT-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)N1CCNC(=O)[C@@H]1CC(=O)OC
CACTVS 3.385	COC(=O)C[C@@H]1N(CCNC1=O)C(C)=O
OpenEye OEToolkits 2.0.6	CC(=O)N1CCNC(=O)C1CC(=O)OC
CACTVS 3.385	COC(=O)C[CH]1N(CCNC1=O)C(C)=O

Name:

methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate

ZINC:

ZINC000000545533

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).