Chemical Components in the PDB

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MU8 : Summary

Code

MU8

One-letter code

X

Molecule name

(2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide

Formula

C26 H24 Cl N3 O3

Formal charge

0

Molecular weight

461.94 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1COc2cc(ccc12)C(=O)N3C[CH](C[CH]3C(=O)Nc4cccc(Cl)c4)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2CC(N(C2)C(=O)c3ccc4c(c3)OCC4N)C(=O)Nc5cccc(c5)Cl
Canonical SMILES CACTVS 3.385 N[C@@H]1COc2cc(ccc12)C(=O)N3C[C@H](C[C@H]3C(=O)Nc4cccc(Cl)c4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@H]2C[C@H](N(C2)C(=O)c3ccc4c(c3)OC[C@H]4N)C(=O)Nc5cccc(c5)Cl

IUPAC InChI

InChI=1S/C26H24ClN3O3/c27-19-7-4-8-20(13-19)29-25(31)23-11-18(16-5-2-1-3-6-16)14-30(23)26(32)17-9-10-21-22(28)15-33-24(21)12-17/h1-10,12-13,18,22-23H,11,14-15,28H2,(H,29,31)/t18-,22+,23-/m0/s1

IUPAC InChI key

WXCDYJQWHUGJRV-NMNUPHIUSA-N
MU8

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-23

Last modified at

2020-07-03

Status

Released

Obsoleted

Not Assigned