Chemical Components in the PDB

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P62 : Summary

Code

P62

One-letter code

X

Molecule name

5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione

Formula

C16 H21 Cl N4 O S

Formal charge

0

Molecular weight

352.882 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCNCC1=C(Cc2ccc(Cl)cc2)C(=NC(=S)N1)O
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCNCC1=C(C(=NC(=S)N1)O)Cc2ccc(cc2)Cl
Canonical SMILES CACTVS 3.385 CN(C)CCNCC1=C(Cc2ccc(Cl)cc2)C(=NC(=S)N1)O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCNCC1=C(C(=NC(=S)N1)O)Cc2ccc(cc2)Cl

IUPAC InChI

InChI=1S/C16H21ClN4OS/c1-21(2)8-7-18-10-14-13(15(22)20-16(23)19-14)9-11-3-5-12(17)6-4-11/h3-6,18H,7-10H2,1-2H3,(H2,19,20,22,23)

IUPAC InChI key

BODROOXVZKSZLI-UHFFFAOYSA-N
P62

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-02

Last modified at

2021-11-05

Status

Released

Obsoleted

Not Assigned