Chemical Components in the PDB

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DRS : Summary

Code

DRS

One-letter code

X

Molecule name

(9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid
OpenEye OEToolkits 1.5.0 (3S,6S)-5,8-dioxo-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(17),14(18),15-triene-3-carboxylic acid

Formula

C19 H26 N2 O5

Formal charge

0

Molecular weight

362.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C2NC(=O)C(NC(=O)CCCCOc1ccc(cc1)C2)C(C)C
SMILES CACTVS 3.341 CC(C)[CH]1NC(=O)CCCCOc2ccc(C[CH](NC1=O)C(O)=O)cc2
SMILES OpenEye OEToolkits 1.5.0 CC(C)C1C(=O)NC(Cc2ccc(cc2)OCCCCC(=O)N1)C(=O)O
Canonical SMILES CACTVS 3.341 CC(C)[C@@H]1NC(=O)CCCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)OCCCCC(=O)N1)C(=O)O

IUPAC InChI

InChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(24)25)11-13-6-8-14(9-7-13)26-10-4-3-5-16(22)21-17/h6-9,12,15,17H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1

IUPAC InChI key

RRAAROKJUVKWAF-RDJZCZTQSA-N
DRS

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned