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WK0 : Summary

Code

WK0

One-letter code

X

Molecule name

(4S,5S)-7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,5S)-7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
OpenEye OEToolkits 2.0.7 (4~{S},5~{S})-7-bromanyl-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid

Formula

C18 H18 Br N O2

Formal charge

0

Molecular weight

360.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1CCN(C)c2ccc(Br)cc2C1c1ccccc1
SMILES CACTVS 3.385 CN1CC[CH]([CH](c2ccccc2)c3cc(Br)ccc13)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CN1CCC(C(c2c1ccc(c2)Br)c3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.385 CN1CC[C@@H]([C@@H](c2ccccc2)c3cc(Br)ccc13)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CC[C@@H]([C@H](c2c1ccc(c2)Br)c3ccccc3)C(=O)O

IUPAC InChI

InChI=1S/C18H18BrNO2/c1-20-10-9-14(18(21)22)17(12-5-3-2-4-6-12)15-11-13(19)7-8-16(15)20/h2-8,11,14,17H,9-10H2,1H3,(H,21,22)/t14-,17+/m0/s1

IUPAC InChI key

WJZZTZPIRQIIJA-WMLDXEAASA-N
WK0

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-15

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned