Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

G4C : Summary

Code

G4C

One-letter code

X

Molecule name

2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2,6-bis(chloranyl)phenyl]-1-[(1~{S},3~{R})-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone

Formula

C24 H29 Cl2 N O3

Formal charge

0

Molecular weight

450.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1N([CH](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
SMILES OpenEye OEToolkits 2.0.7 CC1c2cccc(c2CC(N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O
Canonical SMILES CACTVS 3.385 C[C@@H]1N([C@@H](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1c2cccc(c2C[C@@H](N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O

IUPAC InChI

InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1

IUPAC InChI key

XHCSBQBBGNQINS-DOTOQJQBSA-N
G4C

wwPDB Information

Atom count

59 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-21

Last modified at

2021-02-26

Status

Released

Obsoleted

Not Assigned