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Q82 : Summary

Code

Q82

One-letter code

X

Molecule name

{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL) -2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}

Synonyms

Q8261

Systematic names

ProgramVersionName
ACDLabs 10.04 {(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidene}cyanamide
OpenEye OEToolkits 1.5.0 [(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(phenylmethyl)-1,3-diazepan-2-ylidene]cyanamide

Formula

C36 H38 N4 O4

Formal charge

0

Molecular weight

590.711 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#C\N=C1\N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO
SMILES CACTVS 3.341 OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)cc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2C(C(C(N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O
Canonical SMILES CACTVS 3.341 OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O

IUPAC InChI

InChI=1S/C36H38N4O4/c37-25-38-36-39(21-28-11-15-30(23-41)16-12-28)32(19-26-7-3-1-4-8-26)34(43)35(44)33(20-27-9-5-2-6-10-27)40(36)22-29-13-17-31(24-42)18-14-29/h1-18,32-35,41-44H,19-24H2/t32-,33-,34+,35+/m1/s1

IUPAC InChI key

VLCZFBGXHAKRLP-WDKGQIBQSA-N
Q82

wwPDB Information

Atom count

82 (44 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

2020-06-17

Status

Released

Obsoleted

Not Assigned