Chemical Components in the PDB

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P5Y : Summary

Code

P5Y

One-letter code

X

Molecule name

N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide
OpenEye OEToolkits 2.0.7 ~{N}-[[4-(oxidanylcarbamoyl)phenyl]methyl]-~{N}-[[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]methyl]-2-(trifluoromethyl)benzamide

Formula

C25 H21 F3 N6 O3

Formal charge

0

Molecular weight

510.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nnnn1Cc2ccccc2)CN(C(=O)c3c(cccc3)C(F)(F)F)Cc4ccc(C(=O)NO)cc4
SMILES CACTVS 3.385 ONC(=O)c1ccc(CN(Cc2nnnn2Cc3ccccc3)C(=O)c4ccccc4C(F)(F)F)cc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Cn2c(nnn2)CN(Cc3ccc(cc3)C(=O)NO)C(=O)c4ccccc4C(F)(F)F
Canonical SMILES CACTVS 3.385 ONC(=O)c1ccc(CN(Cc2nnnn2Cc3ccccc3)C(=O)c4ccccc4C(F)(F)F)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Cn2c(nnn2)CN(Cc3ccc(cc3)C(=O)NO)C(=O)c4ccccc4C(F)(F)F

IUPAC InChI

InChI=1S/C25H21F3N6O3/c26-25(27,28)21-9-5-4-8-20(21)24(36)33(14-18-10-12-19(13-11-18)23(35)30-37)16-22-29-31-32-34(22)15-17-6-2-1-3-7-17/h1-13,37H,14-16H2,(H,30,35)

IUPAC InChI key

MEWDNULKAXEKII-UHFFFAOYSA-N
P5Y

wwPDB Information

Atom count

58 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-31

Last modified at

2020-07-24

Status

Released

Obsoleted

Not Assigned