BioLiP

PDB

BioLiP

PDB CCD ID:

JPW

Number of entries in BioLiP:

Chemical formula:

C13 H21 N3 O4

InChI:

InChI=1S/C13H21N3O4/c14-9-3-1-8(2-4-9)7-20-13(19)15-10-5-6-11(17)16-12(10)18/h8-10H,1-7,14H2,(H,15,19)(H,16,17,18)/t8-,9-,10-/m0/s1

InChIKey:

HEPIPPZEYDEJHT-GUBZILKMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1CC[CH](CC1)COC(=O)N[CH]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7	C1CC(CCC1COC(=O)NC2CCC(=O)NC2=O)N
OpenEye OEToolkits 2.0.7	C1CC(=O)NC(=O)[C@H]1NC(=O)OCC2CCC(CC2)N
CACTVS 3.385	N[C@H]1CC[C@@H](CC1)COC(=O)N[C@H]2CCC(=O)NC2=O

Name:

(4-azanylcyclohexyl)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).