Chemical Components in the PDB

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NY9 : Summary

Code

NY9

One-letter code

X

Molecule name

N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea
OpenEye OEToolkits 2.0.7 1-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-3-(pyridin-3-ylmethyl)urea

Formula

C23 H28 N4 O3

Formal charge

0

Molecular weight

408.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCN(CC)c1ccc2c(c1)OC(=O)C(CCNC(=O)NCc1cccnc1)=C2C
SMILES CACTVS 3.385 CCN(CC)c1ccc2C(=C(CCNC(=O)NCc3cccnc3)C(=O)Oc2c1)C
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCNC(=O)NCc3cccnc3
Canonical SMILES CACTVS 3.385 CCN(CC)c1ccc2C(=C(CCNC(=O)NCc3cccnc3)C(=O)Oc2c1)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCNC(=O)NCc3cccnc3

IUPAC InChI

InChI=1S/C23H28N4O3/c1-4-27(5-2)18-8-9-19-16(3)20(22(28)30-21(19)13-18)10-12-25-23(29)26-15-17-7-6-11-24-14-17/h6-9,11,13-14H,4-5,10,12,15H2,1-3H3,(H2,25,26,29)

IUPAC InChI key

WLXNTQQMVXKPGD-UHFFFAOYSA-N
NY9

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-17

Last modified at

2022-02-11

Status

Released

Obsoleted

Not Assigned