Chemical Components in the PDB

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FTH : Summary

Code

FTH

One-letter code

X

Molecule name

1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL)-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[N-(4-cyanobenzyl)-3-methyl-L-histidyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydropyridine-4-carbonitrile
OpenEye OEToolkits 1.5.0 1-[(2S)-2-[(4-cyanophenyl)methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-3-naphthalen-1-yl-5,6-dihydro-2H-pyridine-4-carbonitrile

Formula

C31 H28 N6 O

Formal charge

0

Molecular weight

500.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)C(NCc3ccc(C#N)cc3)Cc4cncn4C)CC5
SMILES CACTVS 3.341 Cn1cncc1C[CH](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N
SMILES OpenEye OEToolkits 1.5.0 Cn1cncc1CC(C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N
Canonical SMILES CACTVS 3.341 Cn1cncc1C[C@H](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cncc1C[C@@H](C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N

IUPAC InChI

InChI=1S/C31H28N6O/c1-36-21-34-19-26(36)15-30(35-18-23-11-9-22(16-32)10-12-23)31(38)37-14-13-25(17-33)29(20-37)28-8-4-6-24-5-2-3-7-27(24)28/h2-12,19,21,30,35H,13-15,18,20H2,1H3/t30-/m0/s1

IUPAC InChI key

ADDOXKIOPBTSEG-PMERELPUSA-N
FTH

wwPDB Information

Atom count

66 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned