Chemical Components in the PDB

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SUE : Summary

Code

SUE

One-letter code

X

Molecule name

(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide

Synonyms

Grazoprevir, MK-5172

Systematic names

ProgramVersionName
ACDLabs 12.01 (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide

Formula

C38 H50 N6 O9 S

Formal charge

0

Molecular weight

766.903 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC(=O)C6(NC(=O)C1N2C(=O)C(NC(=O)OC5C(CCCCCc3nc4c(nc3OC(C1)C2)cc(OC)cc4)C5)C(C)(C)C)CC6/C=C)C7CC7
SMILES CACTVS 3.370 COc1ccc2nc3CCCCC[CH]4C[CH]4OC(=O)N[CH](C(=O)[N]5C[CH](C[CH]5C(=O)N[C]6(C[CH]6C=C)C(=O)N[S](=O)(=O)C7CC7)Oc3nc2c1)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)Oc5c(nc6ccc(cc6n5)OC)CCCCCC7CC7OC(=O)N1
Canonical SMILES CACTVS 3.370 COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)[N@]5C[C@@H](C[C@H]5C(=O)N[C@@]6(C[C@H]6C=C)C(=O)N[S](=O)(=O)C7CC7)Oc3nc2c1)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)Oc5c(nc6ccc(cc6n5)OC)CCCCC[C@@H]7C[C@H]7OC(=O)N1

IUPAC InChI

InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1

IUPAC InChI key

OBMNJSNZOWALQB-NCQNOWPTSA-N
SUE

wwPDB Information

Atom count

104 (54 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned