BioLiP

PDB

BioLiP

PDB CCD ID:

3HX

Number of entries in BioLiP:

Chemical formula:

C8 H21 N7 O3

InChI:

InChI=1S/C8H21N7O3/c9-3-5-14(16)6-7(10)2-1-4-12-8(11)13-15(17)18/h7,16H,1-6,9-10H2,(H3,11,12,13)/t7-/m0/s1

InChIKey:

HUOGRSGQHCPAGO-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NCCN(O)C[CH](N)CCCNC(=N)N[N+]([O-])=O
ACDLabs 10.04	[O-][N+](=O)NC(=[N@H])NCCCC(N)CN(O)CCN
CACTVS 3.341	NCCN(O)C[C@@H](N)CCCNC(=N)N[N+]([O-])=O
OpenEye OEToolkits 1.5.0	[H]/N=C(/NCCC[C@@H](CN(CCN)O)N)\N[N+](=O)[O-]
OpenEye OEToolkits 1.5.0	[H]N=C(NCCCC(CN(CCN)O)N)N[N+](=O)[O-]

Name:

(4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE

ChEMBL:

CHEMBL375949

ZINC:

ZINC000014977537

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).