Chemical Components in the PDB

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JH0 : Summary

Code

JH0

One-letter code

X

Molecule name

6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PHENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC ACID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZEPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-3-{[(3S)-1-{[tert-butyl(diphenyl)silyl]oxy}-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl N~6~-hexadecanoyl-N~6~-hydroxy-N~2~-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-L-lysinate
OpenEye OEToolkits 1.5.0 [(2R)-4-[[(3S)-1-(tert-butyl-diphenyl-silyl)oxy-2-oxo-azepan-3-yl]amino]-4-oxo-butan-2-yl] (2S)-6-(hexadecanoyl-hydroxy-amino)-2-[[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonylamino]hexanoate

Formula

C58 H85 N5 O10 Si

Formal charge

0

Molecular weight

1040.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)OC(CC(=O)NC3C(=O)N(O[Si](c1ccccc1)(c2ccccc2)C(C)(C)C)CCCC3)C)CCCCN(O)C(=O)CCCCCCCCCCCCCCC)C4N=C(OC4)c5c(O)cccc5
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)N(O)CCCC[CH](NC(=O)[CH]1COC(=N1)c2ccccc2O)C(=O)O[CH](C)CC(=O)N[CH]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)NC(=O)C4COC(=N4)c5ccccc5O)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@H]1COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=O)O[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]4COC(=N4)c5ccccc5O)O

IUPAC InChI

InChI=1S/C58H85N5O10Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-39-53(66)62(70)40-29-27-37-49(60-54(67)50-43-71-55(61-50)47-35-25-26-38-51(47)64)57(69)72-44(2)42-52(65)59-48-36-28-30-41-63(56(48)68)73-74(58(3,4)5,45-31-20-18-21-32-45)46-33-22-19-23-34-46/h18-23,25-26,31-35,38,44,48-50,64,70H,6-17,24,27-30,36-37,39-43H2,1-5H3,(H,59,65)(H,60,67)/t44-,48+,49+,50-/m1/s1

IUPAC InChI key

MGCJGTIHSOOPSW-SFNGQXEQSA-N
JH0

wwPDB Information

Atom count

159 (74 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned