Chemical Components in the PDB

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7RV : Summary

Code

7RV

One-letter code

X

Molecule name

N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanyl-pyridine-3-carboxamide

Formula

C28 H32 N4 O2 S

Formal charge

0

Molecular weight

488.644 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1COCCC1(CNC(=O)c2cccnc2Sc3ccccc3)N4CCN(CC4)c5ccccc5
SMILES CACTVS 3.385 O=C(NCC1(CCOCC1)N2CCN(CC2)c3ccccc3)c4cccnc4Sc5ccccc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)N2CCN(CC2)C3(CCOCC3)CNC(=O)c4cccnc4Sc5ccccc5
Canonical SMILES CACTVS 3.385 O=C(NCC1(CCOCC1)N2CCN(CC2)c3ccccc3)c4cccnc4Sc5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)N2CCN(CC2)C3(CCOCC3)CNC(=O)c4cccnc4Sc5ccccc5

IUPAC InChI

InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)

IUPAC InChI key

XREFXUCWSYMIOG-UHFFFAOYSA-N
7RV

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned