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A1H4Q : Summary

Code

A1H4Q

One-letter code

X

Molecule name

5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(aminomethyl)-~{N}-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide

Formula

C18 H19 Cl N4 O2 S

Formal charge

0

Molecular weight

390.887 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(c2c1c(ccc2)NS(=O)(=O)N3Cc4ccc(cc4C3)CN)Cl
Canonical SMILES CACTVS 3.385 Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(c2c1c(ccc2)NS(=O)(=O)N3Cc4ccc(cc4C3)CN)Cl

IUPAC InChI

InChI=1S/C18H19ClN4O2S/c1-22-11-16(19)15-3-2-4-17(18(15)22)21-26(24,25)23-9-13-6-5-12(8-20)7-14(13)10-23/h2-7,11,21H,8-10,20H2,1H3

IUPAC InChI key

SYYJMVYSNRQKME-UHFFFAOYSA-N
A1H4Q

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-02-15

Last modified at

2024-03-15

Status

Released

Obsoleted

Not Assigned