Chemical Components in the PDB

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SUX : Summary

Code

SUX

One-letter code

X

Molecule name

(3P)-2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3P)-2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
OpenEye OEToolkits 2.0.7 2-[(2~{S})-oxolan-2-yl]-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-6,7,8,9-tetrahydro-5~{H}-cyclohepta[b]pyridine

Formula

C21 H23 N5 O

Formal charge

0

Molecular weight

361.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CCCCc2c1nc(C1CCCO1)c(c1nnn[NH]1)c2c1ccccc1
SMILES CACTVS 3.385 C1CCc2nc([CH]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)C5CCCO5)CCCCC3
Canonical SMILES CACTVS 3.385 C1CCc2nc([C@@H]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)[C@@H]5CCCO5)CCCCC3

IUPAC InChI

InChI=1S/C21H23N5O/c1-3-8-14(9-4-1)18-15-10-5-2-6-11-16(15)22-20(17-12-7-13-27-17)19(18)21-23-25-26-24-21/h1,3-4,8-9,17H,2,5-7,10-13H2,(H,23,24,25,26)/t17-/m0/s1

IUPAC InChI key

SKRDIGRVKJJTFE-KRWDZBQOSA-N
SUX

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned