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Summary Geometry Related PDB entries

BWY

Summary

Name:	10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
Formula:	C25 H34 N6 O2 S
Formal charge:	0
Formula weight:	482.641 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
OpenEye OEToolkits	2.0.6	10-(1-~{tert}-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5nc(c4cn3c(c1c(ccc(c1)S(C2CCN(CC2)C(C)(C)C)=O)OCC3)n4)n(n5)C(C)C
InChI	InChI	1.03	InChI=1S/C25H34N6O2S/c1-17(2)31-24(26-16-27-31)21-15-29-12-13-33-22-7-6-19(14-20(22)23(29)28-21)34(32)18-8-10-30(11-9-18)25(3,4)5/h6-7,14-18H,8-13H2,1-5H3/t34-/m0/s1
InChIKey	InChI	1.03	HUAOHTKULCUTBL-UMSFTDKQSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1ncnc1c2cn3CCOc4ccc(cc4c3n2)[S@@](=O)C5CCN(CC5)C(C)(C)C
SMILES	CACTVS	3.385	CC(C)n1ncnc1c2cn3CCOc4ccc(cc4c3n2)[S](=O)C5CCN(CC5)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)n1c(ncn1)c2cn3c(n2)-c4cc(ccc4OCC3)S(=O)C5CCN(CC5)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1c(ncn1)c2cn3c(n2)-c4cc(ccc4OCC3)S(=O)C5CCN(CC5)C(C)(C)C

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