Chemical Components in the PDB

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7D6 : Summary

Code

7D6

One-letter code

X

Molecule name

(S)-orteronel

Synonyms

6-[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide
OpenEye OEToolkits 2.0.4 ~{N}-methyl-6-[(7~{S})-7-oxidanyl-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]naphthalene-2-carboxamide

Formula

C18 H17 N3 O2

Formal charge

0

Molecular weight

307.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c1c(ccc(C(NC)=O)c1)cc(c2)C4(CCn3c4cnc3)O
SMILES CACTVS 3.385 CNC(=O)c1ccc2cc(ccc2c1)[C]3(O)CCn4cncc34
SMILES OpenEye OEToolkits 2.0.4 CNC(=O)c1ccc2cc(ccc2c1)C3(CCn4c3cnc4)O
Canonical SMILES CACTVS 3.385 CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(O)CCn4cncc34
Canonical SMILES OpenEye OEToolkits 2.0.4 CNC(=O)c1ccc2cc(ccc2c1)[C@]3(CCn4c3cnc4)O

IUPAC InChI

InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1

IUPAC InChI key

OZPFIJIOIVJZMN-SFHVURJKSA-N
7D6

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-16

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned