BioLiP

PDB

BioLiP

PDB CCD ID:

JP8

Number of entries in BioLiP:

Chemical formula:

C11 H17 N3 O4

InChI:

InChI=1S/C11H17N3O4/c15-9-4-3-8(10(16)14-9)13-11(17)18-6-7-2-1-5-12-7/h7-8,12H,1-6H2,(H,13,17)(H,14,15,16)/t7-,8+/m1/s1

InChIKey:

UKQUVPXPHSBKIC-SFYZADRCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CC[CH](NC(=O)OC[CH]2CCCN2)C(=O)N1
OpenEye OEToolkits 2.0.7	C1CC(NC1)COC(=O)NC2CCC(=O)NC2=O
CACTVS 3.385	O=C1CC[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]2CCC(=O)NC2=O

Name:

[(2~{R})-pyrrolidin-2-yl]methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-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).