Chemical Components in the PDB

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SDK : Summary

Code

SDK

One-letter code

X

Molecule name

1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name)
OpenEye OEToolkits 1.5.0 phenylmethyl N-[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]-2-oxo-propyl]amino]-1-oxo-pentan-2-yl]carbamate

Formula

C31 H42 N4 O7

Formal charge

0

Molecular weight

582.688 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCc1ccccc1)NC(C(=O)NCC(=O)CNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)NCC(=O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C31H42N4O7/c1-21(2)15-26(34-30(39)41-19-23-11-7-5-8-12-23)28(37)32-17-25(36)18-33-29(38)27(16-22(3)4)35-31(40)42-20-24-13-9-6-10-14-24/h5-14,21-22,26-27H,15-20H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-,27-/m0/s1

IUPAC InChI key

APGQPPIXNOCMOK-SVBPBHIXSA-N
SDK

wwPDB Information

Atom count

84 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned