P4X

(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one

Created:	2022-09-30
Last modified:	2022-11-30

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1 entries where P4X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	11

2D diagram of P4X

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Chemical Component Summary
Name	(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one
Systematic Name (OpenEye OEToolkits)	(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one
Formula	C₁₈ H₂₁ N₃ O₃
Molecular Weight	327.378
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[CH](O)CO
SMILES	OpenEye OEToolkits	3.1.0.0	CC1c2ccc(cc2C(=CN(C1=O)C)c3cnn(c3)C)C(CO)O
Canonical SMILES	CACTVS	3.385	C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[C@@H](O)CO
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C[C@@H]1c2ccc(cc2C(=CN(C1=O)C)c3cnn(c3)C)[C@H](CO)O
InChI	InChI	1.06	InChI=1S/C18H21N3O3/c1-11-14-5-4-12(17(23)10-22)6-15(14)16(9-20(2)18(11)24)13-7-19-21(3)8-13/h4-9,11,17,22-23H,10H2,1-3H3/t11-,17+/m1/s1
InChIKey	InChI	1.06	CJVJSGBELMMESS-DIFFPNOSSA-N

Related Resource References

Resource Name	Reference
PubChem	165430663

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.