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Summary Geometry Related PDB entries

3HX

Summary

Name:	(4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
Formula:	C8 H21 N7 O3
Formal charge:	0
Formula weight:	263.297 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-{(4S)-4-amino-5-[(2-aminoethyl)(hydroxy)amino]pentyl}-3-nitroguanidine
OpenEye OEToolkits	1.5.0	1-[(4S)-4-amino-5-(2-aminoethyl-hydroxy-amino)pentyl]-3-nitro-guanidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)NC(=[N@H])NCCCC(N)CN(O)CCN
SMILES_CANONICAL	CACTVS	3.341	NCCN(O)C[C@@H](N)CCCNC(=N)N[N+]([O-])=O
SMILES	CACTVS	3.341	NCCN(O)C[CH](N)CCCNC(=N)N[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	[H]/N=C(/NCCC[C@@H](CN(CCN)O)N)\N[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(NCCCC(CN(CCN)O)N)N[N+](=O)[O-]
InChI	InChI	1.03	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	InChI	1.03	HUOGRSGQHCPAGO-ZETCQYMHSA-N

223532

PDB entries from 2024-08-07

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