Chemical Components in the PDB

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N9T : Summary

Code

N9T

One-letter code

X

Molecule name

(1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide

Formula

C25 H28 N2 O5

Formal charge

0

Molecular weight

436.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[CH]3CCC[CH](C3)NCc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OC)OC(=O)C(=C2)NC(=O)C3CCCC(C3)NCc4ccccc4
Canonical SMILES CACTVS 3.385 COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[C@@H]3CCC[C@@H](C3)NCc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OC)OC(=O)C(=C2)NC(=O)[C@@H]3CCC[C@@H](C3)NCc4ccccc4

IUPAC InChI

InChI=1S/C25H28N2O5/c1-30-22-13-18-12-20(25(29)32-21(18)14-23(22)31-2)27-24(28)17-9-6-10-19(11-17)26-15-16-7-4-3-5-8-16/h3-5,7-8,12-14,17,19,26H,6,9-11,15H2,1-2H3,(H,27,28)/t17-,19+/m1/s1

IUPAC InChI key

UGTGSTDFYWUXNH-MJGOQNOKSA-N
N9T

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-21

Last modified at

2020-06-05

Status

Released

Obsoleted

Not Assigned