Chemical Components in the PDB

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JC3 : Summary

Code

JC3

One-letter code

X

Molecule name

3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-one

Formula

C20 H26 N4 O

Formal charge

0

Molecular weight

338.447 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C
SMILES OpenEye OEToolkits 2.0.7 CN1CC(CC(C1)NC2=NC3=C(CCC3)C(=O)N2C)c4ccccc4
Canonical SMILES CACTVS 3.385 CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CCC4)C(=O)N3C
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C[C@H](C[C@H](C1)NC2=NC3=C(CCC3)C(=O)N2C)c4ccccc4

IUPAC InChI

InChI=1S/C20H26N4O/c1-23-12-15(14-7-4-3-5-8-14)11-16(13-23)21-20-22-18-10-6-9-17(18)19(25)24(20)2/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,21,22)/t15-,16+/m0/s1

IUPAC InChI key

PUACXQJMNIDQMB-JKSUJKDBSA-N
JC3

wwPDB Information

Atom count

51 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-14

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned