Chemical Components in the PDB

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3J5 : Summary

Code

3J5

One-letter code

X

Molecule name

2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
OpenEye OEToolkits 1.9.2 2-[4-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methyl-pyridin-3-yl]phenyl]-8-(hydroxymethyl)-3H-quinazolin-4-one

Formula

C27 H29 N5 O2

Formal charge

0

Molecular weight

455.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c5cccc(c5N=C(N1)c2ccc(cc2)c3c(cc(nc3)N4CC(N(C)CC4)C)C)CO
SMILES CACTVS 3.385 C[CH]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN(C(C5)C)C
Canonical SMILES CACTVS 3.385 C[C@H]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN([C@H](C5)C)C

IUPAC InChI

InChI=1S/C27H29N5O2/c1-17-13-24(32-12-11-31(3)18(2)15-32)28-14-23(17)19-7-9-20(10-8-19)26-29-25-21(16-33)5-4-6-22(25)27(34)30-26/h4-10,13-14,18,33H,11-12,15-16H2,1-3H3,(H,29,30,34)/t18-/m0/s1

IUPAC InChI key

CFSYLGXBPQXCCL-SFHVURJKSA-N
3J5

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-22

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned