Chemical Components in the PDB

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FSP : Summary

Code

FSP

One-letter code

X

Molecule name

[1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 [1-(4-fluorobenzyl)cyclobutyl]methyl {(1S)-1-[oxo(1H-pyrazol-5-ylamino)acetyl]pentyl}carbamate
OpenEye OEToolkits 1.5.0 [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(2H-pyrazol-3-ylamino)heptan-3-yl]carbamate

Formula

C23 H29 F N4 O4

Formal charge

0

Molecular weight

444.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(=O)C(NC(=O)OCC2(Cc1ccc(F)cc1)CCC2)CCCC)Nc3ccnn3
SMILES CACTVS 3.341 CCCC[CH](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3
SMILES OpenEye OEToolkits 1.5.0 CCCCC(C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F
Canonical SMILES CACTVS 3.341 CCCC[C@H](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F

IUPAC InChI

InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1

IUPAC InChI key

QTPYRNAKLBXKNP-SFHVURJKSA-N
FSP

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned