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Summary Geometry Related PDB entries

XNU

Summary

Name:	N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide
Formula:	C26 H29 F2 N5 O2 S
Formal charge:	0
Formula weight:	513.603 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[2,5-bis(fluoranyl)-4-[(5-hexylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-ynyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)NCC#Cc1cc(F)c(cc1F)OCc1nnc(SCCCCCC)n1c1cnccc1
InChI	InChI	1.06	InChI=1S/C26H29F2N5O2S/c1-3-5-6-7-14-36-26-32-31-24(33(26)20-11-9-12-29-17-20)18-35-23-16-21(27)19(15-22(23)28)10-8-13-30-25(34)4-2/h9,11-12,15-17H,3-7,13-14,18H2,1-2H3,(H,30,34)
InChIKey	InChI	1.06	UTKQBJRDKCNYBY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCSc1nnc(COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3
SMILES	CACTVS	3.385	CCCCCCSc1nnc(COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C#CCNC(=O)CC)F
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C#CCNC(=O)CC)F

227111

数据于2024-11-06公开中

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