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Summary Geometry Related PDB entries

3CZ

Summary

Name:	(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
Formula:	C21 H27 N3 O4 S
Formal charge:	0
Formula weight:	417.522 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
OpenEye OEToolkits	1.5.0	(1R,2R,4S)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1ccc(cc1)N2CC(N(CC2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C
SMILES_CANONICAL	CACTVS	3.341	C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O
SMILES	CACTVS	3.341	C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.5.0	CC1CN(CCN1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
InChIKey	InChI	1.03	SOFGQQQVQZQJFS-MRXNPFEDSA-N

224931

PDB entries from 2024-09-11

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