Chemical Components in the PDB

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LQX : Summary

Code

LQX

One-letter code

X

Molecule name

1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(2,5-dimethylpyrazol-3-yl)methyl]-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide

Formula

C23 H26 N6 O4 S2

Formal charge

0

Molecular weight

514.62 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1nc(C)cc1CN2C(=O)N(Cc3sc(C)nc3)C(=O)c4cc(ccc24)[S](=O)(=O)NC5(C)CC5
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnc(s4)C)S(=O)(=O)NC5(CC5)C
Canonical SMILES CACTVS 3.385 Cn1nc(C)cc1CN2C(=O)N(Cc3sc(C)nc3)C(=O)c4cc(ccc24)[S](=O)(=O)NC5(C)CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnc(s4)C)S(=O)(=O)NC5(CC5)C

IUPAC InChI

InChI=1S/C23H26N6O4S2/c1-14-9-16(27(4)25-14)12-28-20-6-5-18(35(32,33)26-23(3)7-8-23)10-19(20)21(30)29(22(28)31)13-17-11-24-15(2)34-17/h5-6,9-11,26H,7-8,12-13H2,1-4H3

IUPAC InChI key

IFWUBRBMMNTBRZ-UHFFFAOYSA-N
LQX

wwPDB Information

Atom count

61 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-11

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned