Chemical Components in the PDB

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MBX : Summary

Code

MBX

One-letter code

X

Molecule name

~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide

Formula

C28 H34 N4 O3 S

Formal charge

0

Molecular weight

506.66 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24
SMILES OpenEye OEToolkits 2.0.4 CC1CN(CC(O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C=C)C#N)CC(OC3)(C)C
Canonical SMILES CACTVS 3.385 C[C@H]1CN(C[C@H](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H]1CN(C[C@@H](O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C=C)C#N)CC(OC3)(C)C

IUPAC InChI

InChI=1S/C28H34N4O3S/c1-6-25(33)30-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)34-17-24(22)26(31-27)32-15-18(2)35-19(3)16-32/h6-10,18-19H,1,11-13,15-17H2,2-5H3,(H,30,33)/t18-,19-/m0/s1

IUPAC InChI key

NFJHNJQFJCYWCB-OALUTQOASA-N
MBX

wwPDB Information

Atom count

70 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-10

Last modified at

2016-04-01

Status

Released

Obsoleted

Not Assigned