Chemical Components in the PDB

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G84 : Summary

Code

G84

One-letter code

X

Molecule name

O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-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 O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-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)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate

Formula

C43 H54 N4 O8

Formal charge

0

Molecular weight

754.911 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC3c1ccccc1c2ccccc23)NC(C(=O)NC(C(=O)NC(CC4C(=O)NCC4)CCC(=O)OCC)Cc5ccccc5)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)OCC3c4ccccc4c5ccccc35)[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)OCC3c4ccccc4-c5c3cccc5
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)OCC3c4ccccc4c5ccccc35)[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)OCC3c4ccccc4-c5c3cccc5

IUPAC InChI

InChI=1S/C43H54N4O8/c1-6-53-37(48)21-20-30(25-29-22-23-44-39(29)49)45-40(50)36(24-28-14-8-7-9-15-28)46-41(51)38(27(2)55-43(3,4)5)47-42(52)54-26-35-33-18-12-10-16-31(33)32-17-11-13-19-34(32)35/h7-19,27,29-30,35-36,38H,6,20-26H2,1-5H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t27-,29+,30-,36+,38+/m1/s1

IUPAC InChI key

KZMJRFUAZFUTII-YAPRVMGASA-N
G84

wwPDB Information

Atom count

109 (55 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

2012-08-03

Status

Released

Obsoleted

Not Assigned