Chemical Components in the PDB

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JAY : Summary

Code

JAY

One-letter code

X

Molecule name

(2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-(2-fluorophenyl)-3-[2-[4-[(2~{R})-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one

Formula

C35 H33 F2 N5 O2

Formal charge

0

Molecular weight

593.666 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[CH](Nc6ccccc6C5=O)c7ccccc7F
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5C(Nc6ccccc6C5=O)c7ccccc7F)F
Canonical SMILES CACTVS 3.385 Fc1ccccc1[C@@H]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](Nc6ccccc6C5=O)c7ccccc7F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)[C@@H]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](Nc6ccccc6C5=O)c7ccccc7F)F

IUPAC InChI

InChI=1S/C35H33F2N5O2/c36-28-13-5-1-9-24(28)32-38-30-15-7-3-11-26(30)34(43)41(32)22-21-40-19-17-23(18-20-40)42-33(25-10-2-6-14-29(25)37)39-31-16-8-4-12-27(31)35(42)44/h1-16,23,32-33,38-39H,17-22H2/t32-,33-/m1/s1

IUPAC InChI key

ZMXNWFRGUZJFLG-CZNDPXEESA-N
JAY

wwPDB Information

Atom count

77 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-27

Last modified at

2017-09-29

Status

Released

Obsoleted

Not Assigned