Chemical Components in the PDB

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CAW : Summary

Code

CAW

One-letter code

X

Molecule name

N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(naphthalen-1-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.9.2 N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide

Formula

C18 H20 N2 O7

Formal charge

0

Molecular weight

376.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3c2ccccc2ccc3
SMILES CACTVS 3.385 OC[CH]1O[CH](NC(=O)NC(=O)c2cccc3ccccc23)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cccc2C(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cccc2C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

IUPAC InChI

InChI=1S/C18H20N2O7/c21-8-12-13(22)14(23)15(24)17(27-12)20-18(26)19-16(25)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-15,17,21-24H,8H2,(H2,19,20,25,26)/t12-,13-,14+,15-,17-/m1/s1

IUPAC InChI key

VEHFJUDJKOIMSO-OWVAZHOYSA-N
CAW

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-21

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned