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A88 : Summary

Code

A88

One-letter code

X

Molecule name

(5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1,2,4-triazepan-3-one
OpenEye OEToolkits 1.5.0 (1R,5R,6R)-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-1,5-bis(phenylmethyl)-1,2,4-triazepan-3-one

Formula

C34 H37 N3 O6

Formal charge

0

Molecular weight

583.674 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N(C(C(O)CN(N1Cc2ccc(O)c(OC)c2)Cc3ccccc3)Cc4ccccc4)Cc5ccc(O)c(OC)c5
SMILES CACTVS 3.341 COc1cc(CN2[CH](Cc3ccccc3)[CH](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O
SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)CN2C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5
Canonical SMILES CACTVS 3.341 COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)CN2[C@@H]([C@@H](C[N@](N(C2=O)Cc3ccc(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5

IUPAC InChI

InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1

IUPAC InChI key

PMBZSBGCSQGJAQ-GRKNLSHJSA-N
A88

wwPDB Information

Atom count

80 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned