Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

H96 : Summary

Code

H96

One-letter code

X

Molecule name

[2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2,7-dimethoxy-9-[[(3~{R})-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol

Formula

C21 H24 N2 O3 S

Formal charge

0

Molecular weight

384.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)c2c1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SCC4CCNC4
Canonical SMILES CACTVS 3.385 COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@@H]4CCNC4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SC[C@@H]4CCNC4

IUPAC InChI

InChI=1S/C21H24N2O3S/c1-25-15-3-4-19-17(8-15)21(27-12-13-5-6-22-10-13)18-9-16(26-2)7-14(11-24)20(18)23-19/h3-4,7-9,13,22,24H,5-6,10-12H2,1-2H3/t13-/m1/s1

IUPAC InChI key

PBGPFWACZLCJFH-CYBMUJFWSA-N
H96

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-01

Last modified at

2021-11-26

Status

Released

Obsoleted

Not Assigned