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Summary Geometry Related PDB entries

LYG

Summary

Name:	8-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
Formula:	C15 H14 Cl N3 O2 S
Formal charge:	0
Formula weight:	335.809 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	8-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits	1.6.1	8-chloro-2-[[(1S,3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Clc4cc3c(sc1c3N=C(NC1=O)CN2CCC(O)C2)cc4
SMILES_CANONICAL	CACTVS	3.352	O[C@H]1CCN(C1)CC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2
SMILES	CACTVS	3.352	O[CH]1CCN(C1)CC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc2c(cc1Cl)c3c(s2)C(=O)NC(=N3)C[N@@]4CC[C@@H](C4)O
SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1Cl)c3c(s2)C(=O)NC(=N3)CN4CCC(C4)O
InChI	InChI	1.03	InChI=1S/C15H14ClN3O2S/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1
InChIKey	InChI	1.03	DSUSQUXNJRQJMI-VIFPVBQESA-N

218853

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