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Summary Geometry Related PDB entries

OOD

Summary

Name:	2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
Formula:	C23 H23 N7 O3
Formal charge:	0
Formula weight:	445.474 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
OpenEye OEToolkits	2.0.7	[2-[(5-~{tert}-butyl-2-phenyl-pyrazol-3-yl)amino]-2-oxidanylidene-ethyl] 4-(1,2,3,4-tetrazol-1-yl)benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(OCC(Nc1n(nc(C(C)(C)C)c1)c2ccccc2)=O)c3ccc(cc3)n4cnnn4
InChI	InChI	1.03	InChI=1S/C23H23N7O3/c1-23(2,3)19-13-20(30(26-19)18-7-5-4-6-8-18)25-21(31)14-33-22(32)16-9-11-17(12-10-16)29-15-24-27-28-29/h4-13,15H,14H2,1-3H3,(H,25,31)
InChIKey	InChI	1.03	PRZQRZSCFWKYBL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(cc2)n3cnnn3)n(n1)c4ccccc4
SMILES	CACTVS	3.385	CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(cc2)n3cnnn3)n(n1)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)COC(=O)c3ccc(cc3)n4cnnn4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)COC(=O)c3ccc(cc3)n4cnnn4

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