ISDA: 9PG9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PRD_002579

IUPAC Name: AF27 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: C27 H36 F3 N7 O4

Molecular weight: 579.614

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 7

Rotatable Bonds: 17

Heavy Atoms: 41

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N~5~-[N-(2,2,2-trifluoroethyl)carbamimidoyl]-L-ornithyl-O-methyl-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-(4-methoxyphenyl)-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	COc1ccc(CC(NC(=O)C(N)CCCNC(=N)NCC(F)(F)F)C(=O)NC(Cc2ccccc2)C(N)=O)cc1
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)NCC(F)(F)F)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
SMILES	CACTVS	3.385	COc1ccc(C[CH](NC(=O)[CH](N)CCCNC(=N)NCC(F)(F)F)C(=O)N[CH](Cc2ccccc2)C(N)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N)NC(=O)[C@H](CCCNC(=N)NCC(F)(F)F)N
SMILES	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)N)NC(=O)C(CCCNC(=N)NCC(F)(F)F)N