Chemical Components in the PDB

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SAW : Summary

Code

SAW

One-letter code

X

Molecule name

(1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide
OpenEye OEToolkits 1.7.0 (5S,7R)-N-[8-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octyl]-3-hydroxy-adamantane-1-carboxamide

Formula

C31 H45 N3 O4 S

Formal charge

0

Molecular weight

555.772 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=O)C34CC5CC(O)(C3)CC(C4)C5
SMILES CACTVS 3.370 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[CH]5[CH2][CH](C[C](O)(C5)C3)C4
SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)(C4)O
Canonical SMILES CACTVS 3.370 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[C@@H]5[CH2][C@@H](C[C](O)(C5)C3)C4
Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O

IUPAC InChI

InChI=1S/C31H45N3O4S/c1-34(2)27-13-9-12-26-25(27)11-10-14-28(26)39(37,38)33-16-8-6-4-3-5-7-15-32-29(35)30-18-23-17-24(19-30)21-31(36,20-23)22-30/h9-14,23-24,33,36H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,30+,31-

IUPAC InChI key

QYUIKZYGGOEEAP-DAYYVEFESA-N
SAW

wwPDB Information

Atom count

84 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned