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Summary Geometry Related PDB entries

A1BKP

Summary

Name:	7-fluoro-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-9H-pyrimido[4,5-b]indol-4-amine
Formula:	C16 H14 F N5 S
Formal charge:	0
Formula weight:	327.379 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	7-fluoro-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-9H-pyrimido[4,5-b]indol-4-amine
OpenEye OEToolkits	3.1.0.0	7-fluoranyl-~{N}-[(1~{R})-1-(1,3-thiazol-2-yl)propyl]-9~{H}-pyrimido[4,5-b]indol-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc2c3c(ncnc3[NH]c2c1)NC(CC)c1nccs1
InChI	InChI	1.06	InChI=1S/C16H14FN5S/c1-2-11(16-18-5-6-23-16)21-14-13-10-4-3-9(17)7-12(10)22-15(13)20-8-19-14/h3-8,11H,2H2,1H3,(H2,19,20,21,22)/t11-/m1/s1
InChIKey	InChI	1.06	JUVYFMYTTKNOIH-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H](Nc1ncnc2[nH]c3cc(F)ccc3c12)c4sccn4
SMILES	CACTVS	3.385	CC[CH](Nc1ncnc2[nH]c3cc(F)ccc3c12)c4sccn4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC[C@H](c1nccs1)Nc2c3c4ccc(cc4[nH]c3ncn2)F
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(c1nccs1)Nc2c3c4ccc(cc4[nH]c3ncn2)F

248636

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