Chemical Components in the PDB

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H7C : Summary

Code

H7C

One-letter code

X

Molecule name

2,7-dimethoxy-9-piperidin-4-ylsulfanyl-acridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2,7-dimethoxy-9-piperidin-4-ylsulfanyl-acridine

Formula

C20 H22 N2 O2 S

Formal charge

0

Molecular weight

354.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2nc3ccc(OC)cc3c(SC4CCNCC4)c2c1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)c(c3cc(ccc3n2)OC)SC4CCNCC4
Canonical SMILES CACTVS 3.385 COc1ccc2nc3ccc(OC)cc3c(SC4CCNCC4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)c(c3cc(ccc3n2)OC)SC4CCNCC4

IUPAC InChI

InChI=1S/C20H22N2O2S/c1-23-13-3-5-18-16(11-13)20(25-15-7-9-21-10-8-15)17-12-14(24-2)4-6-19(17)22-18/h3-6,11-12,15,21H,7-10H2,1-2H3

IUPAC InChI key

ZXEZPSYSBIFZGE-UHFFFAOYSA-N
H7C

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-24

Last modified at

2021-11-12

Status

Released

Obsoleted

Not Assigned