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DMQ : Summary

Code

DMQ

One-letter code

X

Molecule name

[4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
OpenEye OEToolkits 1.5.0 (4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-4,7-bis(phenylmethyl)-1,3-diazepan-2-one

Formula

C33 H36 N4 O3

Formal charge

0

Molecular weight

536.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N(C(C(O)C(O)C(N1Cc2cccc(N)c2)Cc3ccccc3)Cc4ccccc4)Cc5cccc(N)c5
SMILES CACTVS 3.341 Nc1cccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)N)Cc4cccc(c4)N)Cc5ccccc5)O)O
Canonical SMILES CACTVS 3.341 Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)N)Cc4cccc(c4)N)Cc5ccccc5)O)O

IUPAC InChI

InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1

IUPAC InChI key

KYRSNWPSSXSNEP-ZRTHHSRSSA-N
DMQ

wwPDB Information

Atom count

76 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned