Chemical Components in the PDB

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3J1 : Summary

Code

3J1

One-letter code

X

Molecule name

8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
OpenEye OEToolkits 1.9.2 8-(hydroxymethyl)-2-[4-(1-methylpyrazol-4-yl)phenyl]-3H-quinazolin-4-one

Formula

C19 H16 N4 O2

Formal charge

0

Molecular weight

332.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c4cccc(c4N=C(N1)c3ccc(c2cn(nc2)C)cc3)CO
SMILES CACTVS 3.385 Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3
SMILES OpenEye OEToolkits 1.9.2 Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO

IUPAC InChI

InChI=1S/C19H16N4O2/c1-23-10-15(9-20-23)12-5-7-13(8-6-12)18-21-17-14(11-24)3-2-4-16(17)19(25)22-18/h2-10,24H,11H2,1H3,(H,21,22,25)

IUPAC InChI key

QFGWEEXXBWEZBP-UHFFFAOYSA-N
3J1

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-21

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned