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Summary Geometry Related PDB entries

V6A

Summary

Name:	selinexor, bound form
Synonyms:	3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide
Formula:	C17 H13 F6 N7 O
Formal charge:	0
Formula weight:	445.322 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide
OpenEye OEToolkits	2.0.7	3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}'-pyrazin-2-yl-propanehydrazide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3
InChI	InChI	1.03	InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31)
InChIKey	InChI	1.03	SRMSVLNNUIPUGA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NNc3cnccn3)n2
SMILES	CACTVS	3.385	FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NNc3cnccn3)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnc(cn1)NNC(=O)CCn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cnc(cn1)NNC(=O)CCn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

224931

数据于2024-09-11公开中

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