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Summary Geometry Related PDB entries

58N

Summary

Name:	(4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C17 H22 N4 O
Formal charge:	0
Formula weight:	298.383 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
OpenEye OEToolkits	1.9.2	(4R)-6-(1-tert-butylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)n1ncc(c1)c3c2NC(C)CC(=O)Nc2ccc3
InChI	InChI	1.03	InChI=1S/C17H22N4O/c1-11-8-15(22)20-14-7-5-6-13(16(14)19-11)12-9-18-21(10-12)17(2,3)4/h5-7,9-11,19H,8H2,1-4H3,(H,20,22)/t11-/m1/s1
InChIKey	InChI	1.03	HPSNXSAYALRMQW-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1
SMILES	CACTVS	3.385	C[CH]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C

221371

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