Chemical Components in the PDB

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VU6 : Summary

Code

VU6

One-letter code

X

Molecule name

(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile

Formula

C24 H27 N7 O S

Formal charge

0

Molecular weight

461.582 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CNCCN1c2nccc(n2)c3noc4c3CCC[C]45CCCc6sc(N)c(C#N)c56
SMILES OpenEye OEToolkits 2.0.7 CC1CNCCN1c2nccc(n2)c3c4c(on3)C5(CCC4)CCCc6c5c(c(s6)N)C#N
Canonical SMILES CACTVS 3.385 C[C@H]1CNCCN1c2nccc(n2)c3noc4c3CCC[C@@]45CCCc6sc(N)c(C#N)c56
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CNCCN1c2nccc(n2)c3c4c(on3)[C@@]5(CCC4)CCCc6c5c(c(s6)N)C#N

IUPAC InChI

InChI=1S/C24H27N7OS/c1-14-13-27-10-11-31(14)23-28-9-6-17(29-23)20-15-4-2-7-24(21(15)32-30-20)8-3-5-18-19(24)16(12-25)22(26)33-18/h6,9,14,27H,2-5,7-8,10-11,13,26H2,1H3/t14-,24-/m0/s1

IUPAC InChI key

PVOYBVVIBNPTPJ-BSEYFRJRSA-N
VU6

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-04

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned