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Summary Geometry Related PDB entries

YF9

Summary

Name:	(2R)-6-chloro-2-{[6-(oxetane-3-sulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile
Formula:	C19 H18 Cl N5 O3 S
Formal charge:	0
Formula weight:	431.896 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-6-chloro-2-{[6-(oxetane-3-sulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile
OpenEye OEToolkits	2.0.7	(2~{S})-6-chloranyl-2-[[6-(oxetan-3-ylsulfonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1~{H}-indene-4-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N1Cc2nc(NC3Cc4cc(Cl)cc(C#N)c4C3)ncc2C1)C1COC1
InChI	InChI	1.06	InChI=1S/C19H18ClN5O3S/c20-14-1-11-3-15(4-17(11)12(2-14)5-21)23-19-22-6-13-7-25(8-18(13)24-19)29(26,27)16-9-28-10-16/h1-2,6,15-16H,3-4,7-10H2,(H,22,23,24)/t15-/m1/s1
InChIKey	InChI	1.06	UHKXYXZSKFBQCD-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc2C[C@@H](Cc2c(c1)C#N)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5COC5
SMILES	CACTVS	3.385	Clc1cc2C[CH](Cc2c(c1)C#N)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5COC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1C[C@@H](C2)Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5)C#N)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1CC(C2)Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5)C#N)Cl

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