ISDA: 1RS8

Structural Complex

Chemical ID: DP2

IUPAC Name: D-lysyl-N~5~-(N-nitrocarbamimidoyl)-D-ornithinamide

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C12 H26 N8 O4

Molecular weight: 346.386

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 7

Rotatable Bonds: 14

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	D-lysyl-N~5~-(N-nitrocarbamimidoyl)-D-ornithinamide
OpenEye OEToolkits	3.1.0.0	(2~{R})-2,6-bis(azanyl)-~{N}-[(2~{R})-1-azanyl-5-[(~{N}-nitrocarbamimidoyl)amino]-1-oxidanylidene-pentan-2-yl]hexanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCCCCC(N)C(=O)NC(CCCNC(=N)N[N+]([O-])=O)C(N)=O
InChI	InChI	1.06	InChI=1S/C12H26N8O4/c13-6-2-1-4-8(14)11(22)18-9(10(15)21)5-3-7-17-12(16)19-20(23)24/h8-9H,1-7,13-14H2,(H2,15,21)(H,18,22)(H3,16,17,19)/t8-,9-/m1/s1
InChIKey	InChI	1.06	NRDGOJQPHWAEES-RKDXNWHRSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCCC[C@@H](N)C(=O)N[C@H](CCCNC(=N)N[N+]([O-])=O)C(N)=O
SMILES	CACTVS	3.385	NCCCC[CH](N)C(=O)N[CH](CCCNC(=N)N[N+]([O-])=O)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C(CCN)C[C@H](C(=O)N[C@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N)N
SMILES	OpenEye OEToolkits	3.1.0.0	C(CCN)CC(C(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)N)N

Chemical Database Mapping

Database	Reference ID
PubChem	656914
ZINC	ZINC000013531461