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Summary Geometry Related PDB entries

32D

Summary

Name:	(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine
Formula:	C24 H16 F3 N5
Formal charge:	0
Formula weight:	431.413 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-[3-(pyrimidin-5-yl)phenyl]-1H-isoindol-3-amine
OpenEye OEToolkits	1.9.2	(3S)-3-[2-[bis(fluoranyl)methyl]pyridin-4-yl]-7-fluoranyl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5cccc(c4cncnc4)c5
InChI	InChI	1.03	InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
InChIKey	InChI	1.03	MRXBCEQZNKUUIP-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=N[C@@](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15
SMILES	CACTVS	3.385	NC1=N[C](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)[C@@]2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)C2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5

227111

數據於2024-11-06公開中

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