Chemical Components in the PDB

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WYU : Summary

Code

WYU

One-letter code

X

Molecule name

(4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

Systematic names

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

Formula

C22 H26 N8 O S

Formal charge

0

Molecular weight

450.56 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CNCCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
SMILES OpenEye OEToolkits 2.0.7 CC1CNCCCN1c2nccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C
Canonical SMILES CACTVS 3.385 C[C@H]1CNCCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CNCCCN1c2nccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C

IUPAC InChI

InChI=1S/C22H26N8OS/c1-13-12-25-8-4-10-30(13)21-26-9-6-15(27-21)19-28-20(31-29-19)22(2)7-3-5-16-17(22)14(11-23)18(24)32-16/h6,9,13,25H,3-5,7-8,10,12,24H2,1-2H3/t13-,22-/m0/s1

IUPAC InChI key

ITTALXOYNGAVCQ-XMHCIUCPSA-N
WYU

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-17

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned