BioLiP

PDB

BioLiP

PDB CCD ID:

D20

Number of entries in BioLiP:

Chemical formula:

C9 H20 N4 O3

InChI:

InChI=1S/C9H20N4O3/c1-16-6-5-13-9(11)12-4-2-3-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1

InChIKey:

XMBSMMCPKFDGEO-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COCCNC(=N)NCCC[C@@H](C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)CCCNC(=[N@H])NCCOC
CACTVS 3.341	COCCNC(=N)NCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0	COCCNC(=N)NCCCC(C(=O)O)N
CACTVS 3.341	COCCNC(=N)NCCC[C@H](N)C(O)=O

Name:

N~5~-{IMINO[(2-METHOXYETHYL)AMINO]METHYL}-L-ORNITHINE

ChEMBL:

CHEMBL366222

ZINC:

ZINC000013647968

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).