Chemical Components in the PDB

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008 : Summary

Code

008

One-letter code

X

Molecule name

(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
OpenEye OEToolkits 1.5.0 (3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Formula

C20 H22 F N3 O2

Formal charge

0

Molecular weight

355.406 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccccc1CC(N)CC(=O)N3C(C(=O)N)Cc2c(cccc2)C3
SMILES CACTVS 3.341 N[CH](CC(=O)N1Cc2ccccc2C[CH]1C(N)=O)Cc3ccccc3F
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)CC(N(C2)C(=O)CC(Cc3ccccc3F)N)C(=O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc3ccccc3F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C[C@H](N(C2)C(=O)C[C@@H](Cc3ccccc3F)N)C(=O)N

IUPAC InChI

InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1

IUPAC InChI key

OEVYDSSAPNIURZ-AEFFLSMTSA-N
008

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned