Chemical Components in the PDB

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2EI : Summary

Code

2EI

One-letter code

X

Molecule name

2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one

Formula

C32 H33 N5 O3

Formal charge

0

Molecular weight

535.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1C[CH](C[CH]1C)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CC(CC1C)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6
Canonical SMILES CACTVS 3.385 CCC(=O)N1C[C@H](C[C@H]1C)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1C[C@H](C[C@H]1C)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6

IUPAC InChI

InChI=1S/C32H33N5O3/c1-4-30(38)36-18-26(14-21(36)2)37-19-29(23-10-12-33-13-11-23)31(34-37)24-6-5-7-27(16-24)40-20-22-8-9-28-25(15-22)17-35(3)32(28)39/h5-13,15-16,19,21,26H,4,14,17-18,20H2,1-3H3/t21-,26+/m1/s1

IUPAC InChI key

XNXURTFOXXUXIA-RLWLMLJZSA-N
2EI

wwPDB Information

Atom count

73 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-11

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned