Chemical Components in the PDB

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NY8 : Summary

Code

NY8

One-letter code

X

Molecule name

~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine

Formula

C31 H40 N6 O2

Formal charge

0

Molecular weight

528.688 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccc5ccccc5c4)c2cc1OC
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccc5ccccc5c4)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccc5ccccc5c4)c2cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccc5ccccc5c4)OC)OC

IUPAC InChI

InChI=1S/C31H40N6O2/c1-36(2)15-7-14-32-31-34-27-20-29(39-4)28(38-3)19-26(27)30(35-31)33-25-12-16-37(17-13-25)21-22-10-11-23-8-5-6-9-24(23)18-22/h5-6,8-11,18-20,25H,7,12-17,21H2,1-4H3,(H2,32,33,34,35)

IUPAC InChI key

UAQFERXHHSHKOB-UHFFFAOYSA-N
NY8

wwPDB Information

Atom count

79 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-08

Last modified at

2021-07-16

Status

Released

Obsoleted

Not Assigned