Chemical Components in the PDB

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GHY : Summary

Code

GHY

One-letter code

X

Molecule name

propan-2-yl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 propan-2-yl ~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate

Formula

C20 H29 N3 O5

Formal charge

0

Molecular weight

391.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)OC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)CO
Canonical SMILES CACTVS 3.385 CC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO

IUPAC InChI

InChI=1S/C20H29N3O5/c1-13(2)28-20(27)23-17(10-14-6-4-3-5-7-14)19(26)22-16(12-24)11-15-8-9-21-18(15)25/h3-7,13,15-17,24H,8-12H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1

IUPAC InChI key

DESRATCONZEYFJ-ULQDDVLXSA-N
GHY

wwPDB Information

Atom count

57 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-15

Last modified at

2020-08-25

Status

Released

Obsoleted

Not Assigned