BioLiP

PDB

BioLiP

PDB CCD ID:

VR0

Number of entries in BioLiP:

Chemical formula:

C8 H17 N5 O3

InChI:

InChI=1S/C8H17N5O3/c1-11-8(16)13-7(10)12-4-2-3-5(9)6(14)15/h5H,2-4,9H2,1H3,(H,14,15)(H4,10,11,12,13,16)/t5-/m0/s1

InChIKey:

HXZSPNCUGZQZJU-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CNC(=O)NC(=N)NCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.0	[H]/N=C(/NCCC[C@@H](C(=O)O)N)\NC(=O)NC
OpenEye OEToolkits 1.7.0	CNC(=O)NC(=N)NCCCC(C(=O)O)N
CACTVS 3.370	CNC(=O)NC(=N)NCCC[C@H](N)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CCCNC(=[N@H])NC(=O)NC

Name:

N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine

ZINC:

ZINC000098209536

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).