Chemical Components in the PDB

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LLS : Summary

Code

LLS

One-letter code

X

Molecule name

(3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one

Formula

C19 H12 Cl2 N4 O3

Formal charge

0

Molecular weight

415.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(n(n1)c2[nH]c3ccc(c(c3n2)Cl)Cl)O)C4c5ccccc5C(=O)O4
Canonical SMILES CACTVS 3.385 Cc1nn(c(O)c1[C@H]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(n(n1)c2[nH]c3ccc(c(c3n2)Cl)Cl)O)[C@@H]4c5ccccc5C(=O)O4

IUPAC InChI

InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,26H,1H3,(H,22,23)/t16-/m0/s1

IUPAC InChI key

VIQXILLOJLATEF-INIZCTEOSA-N
LLS

wwPDB Information

Atom count

40 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-01

Last modified at

2019-05-24

Status

Released

Obsoleted

Not Assigned