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Summary Geometry Related PDB entries

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Summary

Name:	3-[(1~{S})-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenyl-isochromen-1-one
Formula:	C28 H20 F N5 O3
Formal charge:	0
Formula weight:	493.489 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[(1~{S})-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenyl-isochromen-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H20FN5O3/c1-15(25-22(16-7-3-2-4-8-16)20-9-5-6-10-21(20)28(36)37-25)34-27-23(26(30)31-14-32-27)24(33-34)17-11-18(29)13-19(35)12-17/h2-15,35H,1H3,(H2,30,31,32)/t15-/m0/s1
InChIKey	InChI	1.06	JHPVAFKJRDQHCS-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(c5ccccc5)c6ccccc6C(=O)O4
SMILES	CACTVS	3.385	C[CH](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(c5ccccc5)c6ccccc6C(=O)O4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C1=C(c2ccccc2C(=O)O1)c3ccccc3)n4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C1=C(c2ccccc2C(=O)O1)c3ccccc3)n4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N

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