BioLiP

PDB

BioLiP

PDB CCD ID:

JM4

Number of entries in BioLiP:

Chemical formula:

C11 H23 N3 O2 S

InChI:

InChI=1S/C11H23N3O2S/c1-8(2)17-7-5-10(13)14-6-3-4-9(12)11(15)16/h8-9H,3-7,12H2,1-2H3,(H2,13,14)(H,15,16)/t9-/m0/s1

InChIKey:

YRGYNHWJLFBYTL-VIFPVBQESA-N

SMILES:

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

Name:

N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornithine

ZINC:

ZINC000044713555

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).