BioLiP

PDB

BioLiP

PDB CCD ID:

DP3

Number of entries in BioLiP:

Chemical formula:

C8 H21 N7 O2

InChI:

InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1

InChIKey:

RMSWBHUVFNFNIZ-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NCCNC[C@@H](N)CCCNC(=N)N[N+]([O-])=O
CACTVS 3.341	NCCNC[CH](N)CCCNC(=N)N[N+]([O-])=O
OpenEye OEToolkits 1.5.0	C(CC(CNCCN)N)CNC(=N)N[N+](=O)[O-]
OpenEye OEToolkits 1.5.0	C(C[C@@H](CNCCN)N)CNC(=N)N[N+](=O)[O-]
ACDLabs 10.04	[O-][N+](=O)NC(=[N@H])NCCCC(N)CNCCN

Name:

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

ChEMBL:

CHEMBL227937

DrugBank:

DB02027

ZINC:

ZINC000001662969

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).