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Summary Geometry Related PDB entries

799

Summary

Name:	2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide
Synonyms:	taselisib
Formula:	C24 H28 N8 O2
Formal charge:	0
Formula weight:	460.532 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide
OpenEye OEToolkits	2.0.6	2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(N)(C(C)(C)n5cc(c1cc2c(cc1)c3n(CCO2)cc(n3)c4nc(C)nn4C(C)C)cn5)=O
InChI	InChI	1.03	InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
InChIKey	InChI	1.03	BEUQXVWXFDOSAQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1nc(C)nc1c2cn3CCOc4cc(ccc4c3n2)c5cnn(c5)C(C)(C)C(N)=O
SMILES	CACTVS	3.385	CC(C)n1nc(C)nc1c2cn3CCOc4cc(ccc4c3n2)c5cnn(c5)C(C)(C)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1nc(n(n1)C(C)C)c2cn3c(n2)-c4ccc(cc4OCC3)c5cnn(c5)C(C)(C)C(=O)N
SMILES	OpenEye OEToolkits	2.0.6	Cc1nc(n(n1)C(C)C)c2cn3c(n2)-c4ccc(cc4OCC3)c5cnn(c5)C(C)(C)C(=O)N

222415

건을2024-07-10부터공개중

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