Chemical Components in the PDB

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7T7 : Summary

Code

7T7

One-letter code

X

Molecule name

N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[4-[[(3~{S})-oxolan-3-yl]methylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

Formula

C21 H23 N3 O3

Formal charge

0

Molecular weight

365.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(c1ccc(cc1)NC(N2Cc3ccccc3C2)=O)=O)CC4CCOC4
SMILES CACTVS 3.385 O=C(Nc1ccc(cc1)C(=O)NC[CH]2CCOC2)N3Cc4ccccc4C3
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3)C(=O)NCC4CCOC4
Canonical SMILES CACTVS 3.385 O=C(Nc1ccc(cc1)C(=O)NC[C@@H]2CCOC2)N3Cc4ccccc4C3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3)C(=O)NC[C@@H]4CCOC4

IUPAC InChI

InChI=1S/C21H23N3O3/c25-20(22-11-15-9-10-27-14-15)16-5-7-19(8-6-16)23-21(26)24-12-17-3-1-2-4-18(17)13-24/h1-8,15H,9-14H2,(H,22,25)(H,23,26)/t15-/m0/s1

IUPAC InChI key

BLZJCPAXCWJANZ-HNNXBMFYSA-N
7T7

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-05

Last modified at

2017-06-23

Status

Released

Obsoleted

Not Assigned