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37A : Summary

Code

37A

One-letter code

X

Molecule name

(1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,5S,7R)-N~7~-(biphenyl-4-ylmethyl)-N~3~-hydroxy-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide
OpenEye OEToolkits 1.5.0 (1S,5S,7R)-N-hydroxy-N'-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide

Formula

C20 H21 N3 O5

Formal charge

0

Molecular weight

383.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N4CC3OC(C(=O)NCc2ccc(c1ccccc1)cc2)C(O3)C4)NO
SMILES CACTVS 3.341 ONC(=O)N1C[CH]2O[CH](C1)[CH](O2)C(=O)NCc3ccc(cc3)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2ccc(cc2)CNC(=O)C3C4CN(CC(O4)O3)C(=O)NO
Canonical SMILES CACTVS 3.341 ONC(=O)N1C[C@H]2O[C@@H](C1)[C@@H](O2)C(=O)NCc3ccc(cc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2ccc(cc2)CNC(=O)[C@H]3[C@@H]4CN(C[C@@H](O4)O3)C(=O)NO

IUPAC InChI

InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1

IUPAC InChI key

PPLDARNGJSQINK-OKZBNKHCSA-N
37A

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned