Chemical Components in the PDB

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168 : Summary

Code

168

One-letter code

X

Molecule name

PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-4-[(3-{[2-(acetyloxy)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl 2,2-dimethylpropanoate
OpenEye OEToolkits 1.5.0 [(3R)-4-[[3-(2-acetyloxyethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] 2,2-dimethylpropanoate

Formula

C18 H32 N2 O7

Formal charge

0

Molecular weight

388.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCC(=O)NCCOC(=O)C)C(O)C(COC(=O)C(C)(C)C)(C)C
SMILES CACTVS 3.341 CC(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COC(=O)C(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O
Canonical SMILES CACTVS 3.341 CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC(=O)C(C)(C)C)O

IUPAC InChI

InChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1

IUPAC InChI key

MILJVOHYMMUVQM-AWEZNQCLSA-N
168

wwPDB Information

Atom count

59 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned