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Summary Geometry Related PDB entries

P4X

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
Formula:	C18 H21 N3 O3
Formal charge:	0
Formula weight:	327.378 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[C@@H](O)CO
SMILES	CACTVS	3.385	C[CH]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[CH](O)CO
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1c2ccc(cc2C(=CN(C1=O)C)c3cnn(c3)C)[C@H](CO)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC1c2ccc(cc2C(=CN(C1=O)C)c3cnn(c3)C)C(CO)O

222415

數據於2024-07-10公開中

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