Chemical Components in the PDB

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NKA : Summary

Code

NKA

One-letter code

X

Molecule name

(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate

Formula

C33 H43 F N4 O8 S

Formal charge

0

Molecular weight

674.78 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C12CC3COC1OCC2C3OC(=O)NC(Cc4ccc(cc4)F)C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C
SMILES CACTVS 3.385 CC(C)CN(C[CH](O)[CH](Cc1ccc(F)cc1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5
SMILES OpenEye OEToolkits 2.0.7 CC(C)CN(CC(C(Cc1ccc(cc1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C
Canonical SMILES CACTVS 3.385 CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C

IUPAC InChI

InChI=1S/C33H43FN4O8S/c1-18(2)14-38(47(41,42)23-9-10-26-29(13-23)45-32(36-26)35-19(3)4)15-28(39)27(11-20-5-7-22(34)8-6-20)37-33(40)46-30-21-12-24-25(30)17-44-31(24)43-16-21/h5-10,13,18-19,21,24-25,27-28,30-31,39H,11-12,14-17H2,1-4H3,(H,35,36)(H,37,40)/t21-,24-,25-,27+,28-,30+,31+/m1/s1

IUPAC InChI key

WQIWHYJHYCEVFO-BLFKHSGCSA-N
NKA

wwPDB Information

Atom count

90 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-16

Last modified at

2020-05-15

Status

Released

Obsoleted

Not Assigned