Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

G0M : Summary

Code

G0M

One-letter code

X

Molecule name

tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
OpenEye OEToolkits 2.0.6 ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]carbamate

Formula

C29 H35 N3 O3 S

Formal charge

0

Molecular weight

505.672 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(SC(Cc1ccccc1)C(=O)NCc2cnccc2)C(Cc3ccccc3)NC(=O)OC(C)(C)C
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCc3cccnc3
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3

IUPAC InChI

InChI=1S/C29H35N3O3S/c1-29(2,3)35-28(34)32-25(17-22-11-6-4-7-12-22)21-36-26(18-23-13-8-5-9-14-23)27(33)31-20-24-15-10-16-30-19-24/h4-16,19,25-26H,17-18,20-21H2,1-3H3,(H,31,33)(H,32,34)/t25-,26+/m0/s1

IUPAC InChI key

DPUYQVBTNSUNNA-IZZNHLLZSA-N
G0M

wwPDB Information

Atom count

71 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-02

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned