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Summary Geometry Related PDB entries

RWA

Summary

Name:	(5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
Formula:	C16 H18 N4 O2
Formal charge:	0
Formula weight:	298.34 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
OpenEye OEToolkits	2.0.6	(5~{R})-3,3,5-trimethyl-5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3n(c1ccccc1)cc(CC2(NC(=O)C(C2=O)(C)C)C)n3
InChI	InChI	1.03	InChI=1S/C16H18N4O2/c1-15(2)13(21)16(3,17-14(15)22)9-11-10-20(19-18-11)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,17,22)/t16-/m1/s1
InChIKey	InChI	1.03	ZHXFDNRJCWLCGX-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)(C)C1=O
SMILES	CACTVS	3.385	C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)(C)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@]1(C(=O)C(C(=O)N1)(C)C)Cc2cn(nn2)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.6	CC1(C(=O)C(NC1=O)(C)Cc2cn(nn2)c3ccccc3)C

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PDB entries from 2024-07-17

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