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Summary Geometry Related PDB entries

A1I5T

Summary

Name:	~{N}-methyl-~{N}-[(1~{R})-1-pyridin-2-yl-3-pyrrolidin-1-yl-propyl]-5-[4,5,6,7-tetrakis(fluoranyl)-1~{H}-indol-3-yl]-1,3,4-oxadiazol-2-amine
Formula:	C23 H22 F4 N6 O
Formal charge:	0
Formula weight:	474.454 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-methyl-~{N}-[(1~{R})-1-pyridin-2-yl-3-pyrrolidin-1-yl-propyl]-5-[4,5,6,7-tetrakis(fluoranyl)-1~{H}-indol-3-yl]-1,3,4-oxadiazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H22F4N6O/c1-32(15(14-6-2-3-8-28-14)7-11-33-9-4-5-10-33)23-31-30-22(34-23)13-12-29-21-16(13)17(24)18(25)19(26)20(21)27/h2-3,6,8,12,15,29H,4-5,7,9-11H2,1H3/t15-/m1/s1
InChIKey	InChI	1.06	IUWAZBMFUACYBK-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN([C@H](CCN1CCCC1)c2ccccn2)c3oc(nn3)c4c[nH]c5c(F)c(F)c(F)c(F)c45
SMILES	CACTVS	3.385	CN([CH](CCN1CCCC1)c2ccccn2)c3oc(nn3)c4c[nH]c5c(F)c(F)c(F)c(F)c45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1nnc(o1)c2c[nH]c3c2c(c(c(c3F)F)F)F)[C@H](CCN4CCCC4)c5ccccn5
SMILES	OpenEye OEToolkits	2.0.7	CN(c1nnc(o1)c2c[nH]c3c2c(c(c(c3F)F)F)F)C(CCN4CCCC4)c5ccccn5

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