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Summary Geometry Related PDB entries

R9L

Summary

Name:	3-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
Formula:	C14 H13 F N4 O2 S
Formal charge:	0
Formula weight:	320.342 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
OpenEye OEToolkits	2.0.7	~{N}-[[1,1-bis(oxidanylidene)thietan-3-yl]methyl]-7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S1(=O)CC(CNc2ncnc3[NH]c4cc(F)ccc4c23)C1
InChI	InChI	1.06	InChI=1S/C14H13FN4O2S/c15-9-1-2-10-11(3-9)19-14-12(10)13(17-7-18-14)16-4-8-5-22(20,21)6-8/h1-3,7-8H,4-6H2,(H2,16,17,18,19)
InChIKey	InChI	1.06	JVQPJNYREDESAV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(NCC4C[S](=O)(=O)C4)c23)c1
SMILES	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(NCC4C[S](=O)(=O)C4)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)NCC4CS(=O)(=O)C4
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)NCC4CS(=O)(=O)C4

222415

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