Chemical Components in the PDB

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B0C : Summary

Code

B0C

One-letter code

X

Molecule name

N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-(4,5-diethyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl)-4-propoxy-phenyl]-2-(4-methylpiperazin-1-yl)ethanamide

Formula

C24 H35 N5 O3

Formal charge

0

Molecular weight

441.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCN(C)CC1)CC(Nc2ccc(c(c2)C3=NC(CC)=C(CC)C(N3)=O)OCCC)=O
SMILES CACTVS 3.385 CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C(CC)C(=O)N3)CC
SMILES OpenEye OEToolkits 2.0.6 CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)NC(=O)CN3CCN(CC3)C
Canonical SMILES CACTVS 3.385 CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C(CC)C(=O)N3)CC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)NC(=O)CN3CCN(CC3)C

IUPAC InChI

InChI=1S/C24H35N5O3/c1-5-14-32-21-9-8-17(25-22(30)16-29-12-10-28(4)11-13-29)15-19(21)23-26-20(7-3)18(6-2)24(31)27-23/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,25,30)(H,26,27,31)

IUPAC InChI key

PIOIVHHIGWTEJQ-UHFFFAOYSA-N
B0C

wwPDB Information

Atom count

67 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-13

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned