Chemical Components in the PDB

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35A : Summary

Code

35A

One-letter code

X

Molecule name

N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,17,19-hexaen-19-yl]-N-methylmethanesulfonamide

Formula

C24 H33 N3 O4 S

Formal charge

0

Molecular weight

459.602 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N(c1nc3cc(c1)COC(=O)C(N)(C)Cc2cccc(c2)CCC(CC3)C)C)C
SMILES CACTVS 3.341 C[CH]1CCc2cccc(C[C](C)(N)C(=O)OCc3cc(CC1)nc(c3)N(C)[S](C)(=O)=O)c2
SMILES OpenEye OEToolkits 1.5.0 CC1CCc2cccc(c2)CC(C(=O)OCc3cc(nc(c3)N(C)S(=O)(=O)C)CC1)(C)N
Canonical SMILES CACTVS 3.341 C[C@@H]1CCc2cccc(C[C@@](C)(N)C(=O)OCc3cc(CC1)nc(c3)N(C)[S](C)(=O)=O)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1CCc2cccc(c2)C[C@@](C(=O)OCc3cc(nc(c3)[N@](C)S(=O)(=O)C)CC1)(C)N

IUPAC InChI

InChI=1S/C24H33N3O4S/c1-17-8-10-18-6-5-7-19(12-18)15-24(2,25)23(28)31-16-20-13-21(11-9-17)26-22(14-20)27(3)32(4,29)30/h5-7,12-14,17H,8-11,15-16,25H2,1-4H3/t17-,24-/m1/s1

IUPAC InChI key

QWDOKZPZLWNULU-MZNJEOGPSA-N
35A

wwPDB Information

Atom count

65 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned