Chemical Components in the PDB

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4PR : Summary

Code

4PR

One-letter code

X

Molecule name

(3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-1-[(3,5-dimethylisoxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl {(1S)-1-[(1S)-1-hydroxy-2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl]pentyl}carbamate
OpenEye OEToolkits 1.5.0 [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethyl-pyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

Formula

C28 H41 N5 O6

Formal charge

0

Molecular weight

543.655 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1c(onc1C)C)N3CC(C)(C)C(OC(=O)NC(C(O)C(=O)NC(c2ccccc2)C)CCCC)C3
SMILES CACTVS 3.341 CCCC[CH](NC(=O)O[CH]1CN(CC1(C)C)C(=O)Nc2c(C)onc2C)[CH](O)C(=O)N[CH](C)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CCCCC(C(C(=O)NC(C)c1ccccc1)O)NC(=O)OC2CN(CC2(C)C)C(=O)Nc3c(noc3C)C
Canonical SMILES CACTVS 3.341 CCCC[C@H](NC(=O)O[C@@H]1CN(CC1(C)C)C(=O)Nc2c(C)onc2C)[C@H](O)C(=O)N[C@H](C)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[C@@H]([C@@H](C(=O)N[C@H](C)c1ccccc1)O)NC(=O)O[C@@H]2CN(CC2(C)C)C(=O)Nc3c(noc3C)C

IUPAC InChI

InChI=1S/C28H41N5O6/c1-7-8-14-21(24(34)25(35)29-17(2)20-12-10-9-11-13-20)30-27(37)38-22-15-33(16-28(22,5)6)26(36)31-23-18(3)32-39-19(23)4/h9-13,17,21-22,24,34H,7-8,14-16H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)/t17-,21+,22-,24+/m1/s1

IUPAC InChI key

VVZICJQTDYOKIN-TYVKFHQSSA-N
4PR

wwPDB Information

Atom count

80 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned