Chemical Components in the PDB

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OOM : Summary

Code

OOM

One-letter code

X

Molecule name

N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(5-~{tert}-butyl-2-phenyl-pyrazol-3-yl)-2-[[1-(4-hydroxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]ethanamide

Formula

C22 H23 N7 O2 S

Formal charge

0

Molecular weight

449.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)c1nn(c(c1)NC(CSc3nnnn3c2ccc(cc2)O)=O)c4ccccc4
SMILES CACTVS 3.385 CC(C)(C)c1cc(NC(=O)CSc2nnnn2c3ccc(O)cc3)n(n1)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)CSc3nnnn3c4ccc(cc4)O
Canonical SMILES CACTVS 3.385 CC(C)(C)c1cc(NC(=O)CSc2nnnn2c3ccc(O)cc3)n(n1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)CSc3nnnn3c4ccc(cc4)O

IUPAC InChI

InChI=1S/C22H23N7O2S/c1-22(2,3)18-13-19(28(25-18)15-7-5-4-6-8-15)23-20(31)14-32-21-24-26-27-29(21)16-9-11-17(30)12-10-16/h4-13,30H,14H2,1-3H3,(H,23,31)

IUPAC InChI key

MLPOPBODRFYIRV-UHFFFAOYSA-N
OOM

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-02

Last modified at

2019-08-30

Status

Released

Obsoleted

Not Assigned