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Summary Geometry Related PDB entries

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Summary

Name:	N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
Formula:	C21 H22 N6 O
Formal charge:	0
Formula weight:	374.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
OpenEye OEToolkits	1.9.2	N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nc(oc1c5ccc4ncc(c2nc(ccn2)C3CC3)c4c5)NC(C)(C)C
InChI	InChI	1.03	InChI=1S/C21H22N6O/c1-21(2,3)25-20-27-26-19(28-20)13-6-7-17-14(10-13)15(11-23-17)18-22-9-8-16(24-18)12-4-5-12/h6-12,23H,4-5H2,1-3H3,(H,25,27)
InChIKey	InChI	1.03	BQKBRLMFCCUJQA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)Nc1oc(nn1)c2ccc3[nH]cc(c4nccc(n4)C5CC5)c3c2
SMILES	CACTVS	3.385	CC(C)(C)Nc1oc(nn1)c2ccc3[nH]cc(c4nccc(n4)C5CC5)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)(C)Nc1nnc(o1)c2ccc3c(c2)c(c[nH]3)c4nccc(n4)C5CC5
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)Nc1nnc(o1)c2ccc3c(c2)c(c[nH]3)c4nccc(n4)C5CC5

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건을2024-07-24부터공개중

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