BioLiP

PDB

BioLiP

PDB CCD ID:

S2J

Number of entries in BioLiP:

Chemical formula:

C10 H17 N3 O4

InChI:

InChI=1S/C10H17N3O4/c1-3-11-10(16)13-5-4-12-9(15)7(13)6-8(14)17-2/h7H,3-6H2,1-2H3,(H,11,16)(H,12,15)/t7-/m1/s1

InChIKey:

RSMBLBWVWNZVOE-SSDOTTSWSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000000542893

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).