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Summary Geometry Related PDB entries

RWD

Summary

Name:	(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one
Formula:	C14 H16 N4 O2
Formal charge:	0
Formula weight:	272.302 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one
OpenEye OEToolkits	2.0.6	(4~{S},5~{R})-5-methyl-4-oxidanyl-5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1(cc(nn1)CC2(C)NC(CC2O)=O)c3ccccc3
InChI	InChI	1.03	InChI=1S/C14H16N4O2/c1-14(12(19)7-13(20)15-14)8-10-9-18(17-16-10)11-5-3-2-4-6-11/h2-6,9,12,19H,7-8H2,1H3,(H,15,20)/t12-,14+/m0/s1
InChIKey	InChI	1.03	UILOQPSPJQYNHO-GXTWGEPZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[C@@H]1O
SMILES	CACTVS	3.385	C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@]1([C@H](CC(=O)N1)O)Cc2cn(nn2)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.6	CC1(C(CC(=O)N1)O)Cc2cn(nn2)c3ccccc3

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