Chemical Components in the PDB

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QQG : Summary

Code

QQG

One-letter code

X

Molecule name

N-hydroxy-4-[(1-methyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-hydroxy-4-[(1-methyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide
OpenEye OEToolkits 2.0.7 4-[(1-methylspiro[2~{H}-indole-3,4'-piperidine]-1'-yl)methyl]-~{N}-oxidanyl-benzamide

Formula

C21 H25 N3 O2

Formal charge

0

Molecular weight

351.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C4C1(c2c(N(C1)C)cccc2)CCN(Cc3ccc(cc3)C(NO)=O)C4
SMILES CACTVS 3.385 CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)NO)c4ccccc14
SMILES OpenEye OEToolkits 2.0.7 CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)NO)c4c1cccc4
Canonical SMILES CACTVS 3.385 CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)NO)c4ccccc14
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)NO)c4c1cccc4

IUPAC InChI

InChI=1S/C21H25N3O2/c1-23-15-21(18-4-2-3-5-19(18)23)10-12-24(13-11-21)14-16-6-8-17(9-7-16)20(25)22-26/h2-9,26H,10-15H2,1H3,(H,22,25)

IUPAC InChI key

KRAFQDJIYXJLQM-UHFFFAOYSA-N
QQG

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-09

Last modified at

2020-11-27

Status

Released

Obsoleted

Not Assigned