ISDA: 1RS9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D7P

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

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H23 N7 O4

Molecular weight: 365.388

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 6

Rotatable Bonds: 11

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	D-phenylalanyl-N~5~-(N-nitrocarbamimidoyl)-D-ornithinamide
OpenEye OEToolkits	3.1.0.0	(2~{R})-2-[[(2~{R})-2-azanyl-3-phenyl-propanoyl]amino]-5-[(~{N}-nitrocarbamimidoyl)amino]pentanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N[N+]([O-])=O)C(N)=O
InChI	InChI	1.06	InChI=1S/C15H23N7O4/c16-11(9-10-5-2-1-3-6-10)14(24)20-12(13(17)23)7-4-8-19-15(18)21-22(25)26/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,23)(H,20,24)(H3,18,19,21)/t11-,12-/m1/s1
InChIKey	InChI	1.06	ROOVMLVHYSRGJB-VXGBXAGGSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N[N+]([O-])=O)C(N)=O
SMILES	CACTVS	3.385	N[CH](Cc1ccccc1)C(=O)N[CH](CCCNC(=N)N[N+]([O-])=O)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(/NCCC[C@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)N)\N[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CC(C(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)N)N

Chemical Database Mapping

Database	Reference ID
PubChem	656915
ZINC	ZINC000013531458