Chemical Components in the PDB

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G86 : Summary

Code

G86

One-letter code

X

Molecule name

N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.2 ethyl (4R)-4-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate

Formula

C33 H52 N4 O8

Formal charge

0

Molecular weight

632.788 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccccc2)C(OC(C)(C)C)C
SMILES CACTVS 3.370 CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)OC(C)(C)C)[CH](C)OC(C)(C)C
SMILES OpenEye OEToolkits 1.7.2 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OC(C)(C)C
Canonical SMILES CACTVS 3.370 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.2 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OC(C)(C)C

IUPAC InChI

InChI=1S/C33H52N4O8/c1-9-43-26(38)16-15-24(20-23-17-18-34-28(23)39)35-29(40)25(19-22-13-11-10-12-14-22)36-30(41)27(21(2)44-32(3,4)5)37-31(42)45-33(6,7)8/h10-14,21,23-25,27H,9,15-20H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t21-,23+,24-,25+,27+/m1/s1

IUPAC InChI key

SNZMLKYHPQYHPN-DPURIWRLSA-N
G86

wwPDB Information

Atom count

97 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-25

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned