Chemical Components in the PDB

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UM6 : Summary

Code

UM6

One-letter code

X

Molecule name

7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-chloranyl-4-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one

Formula

C18 H15 Cl F N3 O

Formal charge

0

Molecular weight

343.783 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 F[CH]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2c3cc(ccc3C(=NC2=O)N4CCC(C4)F)Cl
Canonical SMILES CACTVS 3.385 F[C@@H]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2c3cc(ccc3C(=NC2=O)N4CC[C@H](C4)F)Cl

IUPAC InChI

InChI=1S/C18H15ClFN3O/c19-12-6-7-15-16(10-12)23(14-4-2-1-3-5-14)18(24)21-17(15)22-9-8-13(20)11-22/h1-7,10,13H,8-9,11H2/t13-/m1/s1

IUPAC InChI key

GPTUSHRRTGGGTD-CYBMUJFWSA-N
UM6

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-07

Last modified at

2023-08-25

Status

Released

Obsoleted

Not Assigned