Chemical Components in the PDB

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71Y : Summary

Code

71Y

One-letter code

X

Molecule name

~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole -2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide

Formula

C20 H23 Cl N2 O3

Formal charge

0

Molecular weight

374.861 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)C(=O)N[CH]2[CH](O)CCc3ccc(Cl)cc23
SMILES OpenEye OEToolkits 2.0.5 CCc1c(c([nH]c1C(=O)NC2c3cc(ccc3CCC2O)Cl)C)C(=O)C
Canonical SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)C(=O)N[C@@H]2[C@@H](O)CCc3ccc(Cl)cc23
Canonical SMILES OpenEye OEToolkits 2.0.5 CCc1c(c([nH]c1C(=O)N[C@H]2c3cc(ccc3CC[C@@H]2O)Cl)C)C(=O)C

IUPAC InChI

InChI=1S/C20H23ClN2O3/c1-4-14-17(11(3)24)10(2)22-19(14)20(26)23-18-15-9-13(21)7-5-12(15)6-8-16(18)25/h5,7,9,16,18,22,25H,4,6,8H2,1-3H3,(H,23,26)/t16-,18-/m0/s1

IUPAC InChI key

KVJAGYRUNZONPJ-WMZOPIPTSA-N
71Y

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned