BioLiP

PDB

BioLiP

PDB CCD ID:

JON

Number of entries in BioLiP:

Chemical formula:

C10 H15 N3 O4

InChI:

InChI=1S/C10H15N3O4/c14-8-4-7(9(15)13-8)12-10(16)17-5-6-2-1-3-11-6/h6-7,11H,1-5H2,(H,12,16)(H,13,14,15)/t6-,7-/m0/s1

InChIKey:

BROVZDKFOULGAP-BQBZGAKWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1C[C@H](NC(=O)OC[C@@H]2CCCN2)C(=O)N1
OpenEye OEToolkits 2.0.7	C1C[C@H](NC1)COC(=O)N[C@H]2CC(=O)NC2=O
CACTVS 3.385	O=C1C[CH](NC(=O)OC[CH]2CCCN2)C(=O)N1
OpenEye OEToolkits 2.0.7	C1CC(NC1)COC(=O)NC2CC(=O)NC2=O

Name:

[(2~{S})-pyrrolidin-2-yl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate

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).