ISDA: 9PG4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PRD_002577

IUPAC Name: AF23 peptide

Formal Charge: ?

Type: peptide-like

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCc1ccccc1)NCCc1ccccc1

InChI: InChI=1S/C17H19NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)

InChI Key: HIUONFHURKCCKW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H33 F3 N8 O6

Molecular weight: 610.585

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 8

Rotatable Bonds: 17

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N~5~-[N-(2,2,2-trifluoroethyl)carbamimidoyl]-L-ornithyl-3-nitro-L-tyrosyl-L-phenylalaninamide
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-azanyl-~{N}-[(2~{S})-1-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(3-nitro-4-oxidanyl-phenyl)-1-oxidanylidene-propan-2-yl]-5-[[~{N}-[2,2,2-tris(fluoranyl)ethyl]carbamimidoyl]amino]pentanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])c1cc(ccc1O)CC(NC(=O)C(N)CCCNC(=N)NCC(F)(F)F)C(=O)NC(Cc1ccccc1)C(N)=O
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CCCNC(=N)NCC(F)(F)F)C(=O)N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O
SMILES	CACTVS	3.385	N[CH](CCCNC(=N)NCC(F)(F)F)C(=O)N[CH](Cc1ccc(O)c(c1)[N+]([O-])=O)C(=O)N[CH](Cc2ccccc2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C[C@@H](C(=O)N)NC(=O)[C@H](Cc2ccc(c(c2)[N+](=O)[O-])O)NC(=O)[C@H](CCCNC(=N)NCC(F)(F)F)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2ccc(c(c2)[N+](=O)[O-])O)NC(=O)C(CCCNC(=N)NCC(F)(F)F)N