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Summary Geometry Related PDB entries

8WK

Summary

Name:	5-[[1-[(3~{S})-4,4-bis(fluoranyl)-3-(3-fluoranylpyrazol-1-yl)butanoyl]-4-oxidanyl-piperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C24 H23 F4 N7 O3
Formal charge:	0
Formula weight:	533.478 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	5-[[1-[(3~{S})-4,4-bis(fluoranyl)-3-(3-fluoranylpyrazol-1-yl)butanoyl]-4-oxidanyl-piperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H23F4N7O3/c25-15-1-3-16(4-2-15)35-22-17(12-30-35)23(37)33(14-29-22)13-24(38)6-9-32(10-7-24)20(36)11-18(21(27)28)34-8-5-19(26)31-34/h1-5,8,12,14,18,21,38H,6-7,9-11,13H2/t18-/m0/s1
InChIKey	InChI	1.03	BLSNYSFLZAWBIV-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1(CCN(CC1)C(=O)C[C@@H](C(F)F)n2ccc(F)n2)CN3C=Nc4n(ncc4C3=O)c5ccc(F)cc5
SMILES	CACTVS	3.385	OC1(CCN(CC1)C(=O)C[CH](C(F)F)n2ccc(F)n2)CN3C=Nc4n(ncc4C3=O)c5ccc(F)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1n2c3c(cn2)C(=O)N(C=N3)CC4(CCN(CC4)C(=O)C[C@@H](C(F)F)n5ccc(n5)F)O)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1n2c3c(cn2)C(=O)N(C=N3)CC4(CCN(CC4)C(=O)CC(C(F)F)n5ccc(n5)F)O)F

225946

数据于2024-10-09公开中

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