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Summary Geometry Related PDB entries

ZK0

Summary

Name:	N-tert-butyl-4-(2,3,3-trimethyl-3H-indole-5-carbonyl)piperazine-1-carboxamide
Formula:	C21 H30 N4 O2
Formal charge:	0
Formula weight:	370.489 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-tert-butyl-4-(2,3,3-trimethyl-3H-indole-5-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-~{tert}-butyl-4-(2,3,3-trimethylindol-5-yl)carbonyl-piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C)(C)C)N1CCN(CC1)C(=O)c1ccc2N=C(C)C(C)(C)c2c1
InChI	InChI	1.06	InChI=1S/C21H30N4O2/c1-14-21(5,6)16-13-15(7-8-17(16)22-14)18(26)24-9-11-25(12-10-24)19(27)23-20(2,3)4/h7-8,13H,9-12H2,1-6H3,(H,23,27)
InChIKey	InChI	1.06	ZJOHJOMXKQVDCT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=Nc2ccc(cc2C1(C)C)C(=O)N3CCN(CC3)C(=O)NC(C)(C)C
SMILES	CACTVS	3.385	CC1=Nc2ccc(cc2C1(C)C)C(=O)N3CCN(CC3)C(=O)NC(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=Nc2ccc(cc2C1(C)C)C(=O)N3CCN(CC3)C(=O)NC(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1=Nc2ccc(cc2C1(C)C)C(=O)N3CCN(CC3)C(=O)NC(C)(C)C

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