BioLiP

PDB

BioLiP

PDB CCD ID:

GBG

Number of entries in BioLiP:

Chemical formula:

C8 H16 Cl N3 O2

InChI:

InChI=1S/C8H16ClN3O2/c9-5-7(11)12-4-2-1-3-6(10)8(13)14/h6H,1-5,10H2,(H2,11,12)(H,13,14)/t6-/m0/s1

InChIKey:

MVFMGXXYJDHANY-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C(CCNC(=N)CCl)CC(C(=O)O)N
CACTVS 3.385	N[CH](CCCCNC(=N)CCl)C(O)=O
OpenEye OEToolkits 2.0.6	[H]/N=C(\CCl)/NCCCC[C@@H](C(=O)O)N
ACDLabs 12.01	C(CC(N)C(O)=O)CCN/C(CCl)=N
CACTVS 3.385	N[C@@H](CCCCNC(=N)CCl)C(O)=O

Name:

N~6~-[(1E)-2-chloroethanimidoyl]-L-lysine

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).