Chemical Components in the PDB

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FK4 : Summary

Code

FK4

One-letter code

X

Molecule name

S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] 1H-pyrrole-2-carbothioate

Systematic names

ProgramVersionName
ACDLabs 12.01 S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] 1H-pyrrole-2-carbothioate
OpenEye OEToolkits 2.0.6 [(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(1~{H}-pyrrol-2-ylcarbonylsulfanyl)ethylamino]propyl]amino]butoxy]phosphinic acid

Formula

C16 H26 N3 O7 P S

Formal charge

0

Molecular weight

435.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(OCC(C)(C)C(O)C(NCCC(=O)NCCSC(=O)c1cccn1)=O)=O
SMILES CACTVS 3.385 CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]ccc1
SMILES OpenEye OEToolkits 2.0.6 CC(C)(COP(=O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1)O
Canonical SMILES CACTVS 3.385 CC(C)(CO[PH](O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]ccc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(COP(=O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1)O

IUPAC InChI

InChI=1S/C16H26N3O7PS/c1-16(2,10-26-27(24)25)13(21)14(22)19-7-5-12(20)18-8-9-28-15(23)11-4-3-6-17-11/h3-4,6,13,17,21,27H,5,7-10H2,1-2H3,(H,18,20)(H,19,22)(H,24,25)/t13-/m0/s1

IUPAC InChI key

IYPOXHCBZKSEJQ-ZDUSSCGKSA-N
FK4

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-05

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned