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Summary Geometry Related PDB entries

QZ6

Summary

Name:	(2R)-2-{[(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	(2R)-2-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
OpenEye OEToolkits	2.0.7	~{N}-[[(2~{R})-1,1-bis(oxidanylidene)thietan-2-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)CCC1CNc1ncnc2[NH]c3cc(F)ccc3c12
InChI	InChI	1.03	InChI=1S/C14H13FN4O2S/c15-8-1-2-10-11(5-8)19-14-12(10)13(17-7-18-14)16-6-9-3-4-22(9,20)21/h1-2,5,7,9H,3-4,6H2,(H2,16,17,18,19)/t9-/m1/s1
InChIKey	InChI	1.03	QYGCDFUDMPADLQ-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(NC[C@H]4CC[S]4(=O)=O)c23)c1
SMILES	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(NC[CH]4CC[S]4(=O)=O)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)NC[C@H]4CCS4(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)NCC4CCS4(=O)=O

222415

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