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Summary Geometry Related PDB entries

10Q

Summary

Name:	2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile
Formula:	C24 H19 N7 O S
Formal charge:	0
Formula weight:	453.519 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile
OpenEye OEToolkits	1.7.6	2-[(4aR,7aR)-2-azanylidene-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxidanylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccnc1N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C5C4)C
InChI	InChI	1.03	InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1
InChIKey	InChI	1.03	LWVMTILRDSZVMA-CYFREDJKSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N
SMILES	CACTVS	3.370	CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)C#N)c4cc(cs4)c5cccc(c5)C#N
SMILES	OpenEye OEToolkits	1.7.6	CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5c(cccn5)C#N

222415

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