WK0

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

Created:	2023-05-15
Last modified:	2023-06-14

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1 entries where WK0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	2
Bond Count	42
Aromatic Bond Count	12

2D diagram of WK0

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Chemical Component Summary
Name	(4S,5S)-7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	360.245
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.06	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
InChIKey	InChI	1.06	WJZZTZPIRQIIJA-WMLDXEAASA-N

Related Resource References

Resource Name	Reference
PubChem	168300907

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