Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Q50 : Summary

Code

Q50

One-letter code

X

Molecule name

{(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-{(2R,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-oxo-6-phenylhexanoyl}-L-glutaminyl-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]amino]-1,5-dioxo-pentan-2-yl]amino]-3,6-dioxo-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate

Formula

C38 H47 N5 O7

Formal charge

0

Molecular weight

685.809 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(C)(C)C)NC(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCC(=O)N)Cc2ccccc2)Cc3ccccc3
SMILES CACTVS 3.341 CC(C)(C)OC(=O)N[CH](Cc1ccccc1)C(=O)C[CH](Cc2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc3ccccc3)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)CC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O)N
Canonical SMILES CACTVS 3.341 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N

IUPAC InChI

InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31+/m1/s1

IUPAC InChI key

DDOOHEYBNHOFCV-BHSUFKTOSA-N
Q50

wwPDB Information

Atom count

97 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned