Chemical Components in the PDB

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P3N : Summary

Code

P3N

One-letter code

X

Molecule name

N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits 1.7.2 N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

Formula

C32 H38 N6 O5

Formal charge

0

Molecular weight

586.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccc(cc1)C)C(NC(=O)C(NC(=O)c2noc(c2)C)Cc3nc(no3)C(C)(C)C)CCc4ccccc4
SMILES CACTVS 3.370 Cc1onc(c1)C(=O)N[CH](Cc2onc(n2)C(C)(C)C)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4ccc(C)cc4
SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(Cc3nc(no3)C(C)(C)C)NC(=O)c4cc(on4)C
Canonical SMILES CACTVS 3.370 Cc1onc(c1)C(=O)N[C@@H](Cc2onc(n2)C(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccc(C)cc4
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc3nc(no3)C(C)(C)C)NC(=O)c4cc(on4)C

IUPAC InChI

InChI=1S/C32H38N6O5/c1-20-11-13-23(14-12-20)19-33-28(39)24(16-15-22-9-7-6-8-10-22)34-29(40)25(35-30(41)26-17-21(2)42-37-26)18-27-36-31(38-43-27)32(3,4)5/h6-14,17,24-25H,15-16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)/t24-,25-/m0/s1

IUPAC InChI key

OHMJOYZRJHYMAE-DQEYMECFSA-N

Has sub-components

 02J , 02O , HPE , 02N
P3N

wwPDB Information

Atom count

81 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-21

Last modified at

2012-06-08

Status

Released

Obsoleted

Not Assigned