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Summary Geometry Related PDB entries

T0F

Summary

Name:	(2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
Formula:	C24 H20 Cl F2 N5 O
Formal charge:	0
Formula weight:	467.898 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	2.0.7	(4~{a}~{R},7~{a}~{S})-2-azanylidene-7~{a}-[2,5-bis(fluoranyl)phenyl]-6-[3-(2-chlorophenyl)pyridin-2-yl]-3-methyl-1,4~{a},5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc(F)ccc1F
InChI	InChI	1.06	InChI=1S/C24H20ClF2N5O/c1-31-22(33)18-12-32(21-16(6-4-10-29-21)15-5-2-3-7-19(15)25)13-24(18,30-23(31)28)17-11-14(26)8-9-20(17)27/h2-11,18H,12-13H2,1H3,(H2,28,30)/t18-,24+/m0/s1
InChIKey	InChI	1.06	FCCKGIKLSVNPII-MHECFPHRSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3c4ccccc4Cl)c5cc(F)ccc5F
SMILES	CACTVS	3.385	CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3c4ccccc4Cl)c5cc(F)ccc5F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)c4ccccc4Cl)c5cc(ccc5F)F
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)C2CN(CC2(NC1=N)c3cc(ccc3F)F)c4c(cccn4)c5ccccc5Cl

225681

数据于2024-10-02公开中

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