Chemical Components in the PDB

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0K9 : Summary

Code

0K9

One-letter code

X

Molecule name

(2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
OpenEye OEToolkits 1.7.6 (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-oxidanyl-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxy-propanamide

Formula

C33 H44 N4 O4 S

Formal charge

0

Molecular weight

592.792 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(O)CNC2c3cc(cnc3OC1(CCC1)C2)CC(C)(C)C)Cc4cccc(c4)c5nccs5)C(OC)C
SMILES CACTVS 3.370 CO[CH](C)C(=O)N[CH](Cc1cccc(c1)c2sccn2)[CH](O)CN[CH]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)NC(Cc1cccc(c1)c2nccs2)C(CNC3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C)C)O)OC
Canonical SMILES CACTVS 3.370 CO[C@H](C)C(=O)N[C@@H](Cc1cccc(c1)c2sccn2)[C@H](O)CN[C@H]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](C(=O)N[C@@H](Cc1cccc(c1)c2nccs2)[C@@H](CN[C@H]3CC4(CCC4)Oc5c3cc(cn5)CC(C)(C)C)O)OC

IUPAC InChI

InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1

IUPAC InChI key

IUSARDYWEPUTPN-OZBXUNDUSA-N
0K9

wwPDB Information

Atom count

86 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-31

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned