Chemical Components in the PDB

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9GI : Summary

Code

9GI

One-letter code

X

Molecule name

benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-propanoyl-hydrazinyl]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]carbamate

Formula

C33 H51 N5 O7

Formal charge

0

Molecular weight

629.787 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(=O)CC
SMILES CACTVS 3.385 CCC(=O)N(C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)[CH](NC(=O)OCc3ccccc3)[CH](C)OC(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N(CC1CCNC1=O)NC(=O)C(CC2CCCCC2)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc3ccccc3
Canonical SMILES CACTVS 3.385 CCC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@@H](C)OC(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc3ccccc3

IUPAC InChI

InChI=1S/C33H51N5O7/c1-6-27(39)38(20-25-17-18-34-29(25)40)37-30(41)26(19-23-13-9-7-10-14-23)35-31(42)28(22(2)45-33(3,4)5)36-32(43)44-21-24-15-11-8-12-16-24/h8,11-12,15-16,22-23,25-26,28H,6-7,9-10,13-14,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t22-,25+,26+,28+/m1/s1

IUPAC InChI key

BVMIPNYBILKDCO-NGXSIQFZSA-N
9GI

wwPDB Information

Atom count

96 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-13

Last modified at

2023-04-07

Status

Released

Obsoleted

Not Assigned