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Summary Geometry Related PDB entries

6D8

Summary

Name:	VT-464
Synonyms:	(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-1,2,3-triazol-4-yl)propan-1-ol
Formula:	C18 H17 F4 N3 O3
Formal charge:	0
Formula weight:	399.339 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(1H-1,2,3-triazol-4-yl)propan-1-ol
OpenEye OEToolkits	2.0.4	(1~{S})-1-[6,7-bis[bis(fluoranyl)methoxy]naphthalen-2-yl]-2-methyl-1-(1~{H}-1,2,3-triazol-4-yl)propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(c(cc3cc(C(c1cnnn1)(C(C)C)O)ccc23)OC(F)F)OC(F)F
InChI	InChI	1.03	InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1
InChIKey	InChI	1.03	ZBRAJOQFSNYJMF-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3
SMILES	CACTVS	3.385	CC(C)[C](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)[C@](c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O
SMILES	OpenEye OEToolkits	2.0.4	CC(C)C(c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O

222415

数据于2024-07-10公开中

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