BioLiP

PDB

BioLiP

PDB CCD ID:

JM8

Number of entries in BioLiP:

Chemical formula:

C10 H21 N3 O2 S

InChI:

InChI=1S/C10H21N3O2S/c1-2-16-7-5-9(12)13-6-3-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1

InChIKey:

HAZXKSBWYNTCGM-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	[H]/N=C(\CCSCC)/NCCC[C@@H](C(=O)O)N
CACTVS 3.352	CCSCCC(=N)NCCC[C@H](N)C(O)=O
CACTVS 3.352	CCSCCC(=N)NCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.0	CCSCCC(=N)NCCCC(C(=O)O)N
ACDLabs 11.02	O=C(O)C(N)CCCNC(=[N@H])CCSCC

Name:

N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine

ZINC:

ZINC000044713328

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).