Chemical Components in the PDB

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M0U : Summary

Code

M0U

One-letter code

X

Molecule name

1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide

Formula

C28 H37 N5 O3

Formal charge

0

Molecular weight

491.625 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CNCC4CCCCC4)cc3
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1c(n(nn1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CNCC4CCCCC4
Canonical SMILES CACTVS 3.385 CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CNCC4CCCCC4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1c(n(nn1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CNCC4CCCCC4

IUPAC InChI

InChI=1S/C28H37N5O3/c1-4-30-28(36)26-27(33(32-31-26)23-14-22(18(2)3)24(34)15-25(23)35)21-12-10-20(11-13-21)17-29-16-19-8-6-5-7-9-19/h10-15,18-19,29,34-35H,4-9,16-17H2,1-3H3,(H,30,36)

IUPAC InChI key

IFJMXDFIGLLVMW-UHFFFAOYSA-N
M0U

wwPDB Information

Atom count

73 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-20

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned