Chemical Components in the PDB

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0GO : Summary

Code

0GO

One-letter code

X

Molecule name

(2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide
OpenEye OEToolkits 1.7.6 (2S)-2-[(5S)-6-oxidanylidene-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]-N-[(2S,3R)-3-oxidanyl-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]propanamide

Formula

C33 H48 N4 O3

Formal charge

0

Molecular weight

548.759 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(c2)C(C)C)C(N4C(=O)C3(N(CCC3)CCC)CC4)C
SMILES CACTVS 3.370 CCCN1CCC[C]12CCN([CH](C)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)C(C)C)C2=O
SMILES OpenEye OEToolkits 1.7.6 CCCN1CCCC12CCN(C2=O)C(C)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)C(C)C)O
Canonical SMILES CACTVS 3.370 CCCN1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(C)C)C2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCN1CCC[C@@]12CCN(C2=O)[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)C(C)C)O

IUPAC InChI

InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/t25-,29-,30+,33-/m0/s1

IUPAC InChI key

MOXAMLWWFJKUEH-XGZLTPBASA-N
0GO

wwPDB Information

Atom count

88 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-11

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned