Chemical Components in the PDB

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C5V : Summary

Code

C5V

One-letter code

X

Molecule name

(1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
OpenEye OEToolkits 2.0.6 (1~{S},2~{S})-~{N}-[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]-2-pyridin-3-yl-cyclopropane-1-carboxamide

Formula

C24 H19 N3 O3

Formal charge

0

Molecular weight

397.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c3ccc(NC(C1CC1c2cnccc2)=O)cc3)N4C(c5c(C4=O)cccc5)=O
SMILES CACTVS 3.385 O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[CH]4C[CH]4c5cccnc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)C4CC4c5cccnc5
Canonical SMILES CACTVS 3.385 O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H]4C[C@@H]4c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)[C@H]4C[C@@H]4c5cccnc5

IUPAC InChI

InChI=1S/C24H19N3O3/c28-22(21-12-20(21)16-4-3-11-25-13-16)26-17-9-7-15(8-10-17)14-27-23(29)18-5-1-2-6-19(18)24(27)30/h1-11,13,20-21H,12,14H2,(H,26,28)/t20-,21+/m1/s1

IUPAC InChI key

ZFFWKXDUNGUFER-RTWAWAEBSA-N
C5V

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-13

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned