Chemical Components in the PDB

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0MP : Summary

Code

0MP

One-letter code

X

Molecule name

N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-oxidanyl-butan-2-yl]ethanamide

Formula

C28 H38 F N3 O3

Formal charge

0

Molecular weight

483.618 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CC(=O)N[CH](Cc1ccc(F)cc1)[CH](O)CN[CH]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24
SMILES OpenEye OEToolkits 1.7.6 CC(=O)NC(Cc1ccc(cc1)F)C(CNC2CC3(CCC3)Oc4c2cc(cn4)CC(C)(C)C)O
Canonical SMILES CACTVS 3.370 CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)N[C@@H](Cc1ccc(cc1)F)[C@@H](CN[C@H]2CC3(CCC3)Oc4c2cc(cn4)CC(C)(C)C)O

IUPAC InChI

InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1

IUPAC InChI key

FBJQDUYQPYABBR-CCDWMCETSA-N
0MP

wwPDB Information

Atom count

73 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-02

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned