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Summary Geometry Related PDB entries

89D

Summary

Name:	17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one
Formula:	C24 H26 F2 N2 O5 S
Formal charge:	0
Formula weight:	492.535 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c3c(c(cc1F)F)Oc4c(C2=CN(C(C=C2OCCCC3)=O)C)cc(cc4)NS(CC)(O)O
InChI	InChI	1.03	InChI=1S/C24H26F2N2O5S/c1-3-34(30,31)27-17-7-8-21-18(12-17)19-14-28(2)23(29)13-22(19)32-9-5-4-6-15-10-16(25)11-20(26)24(15)33-21/h7-8,10-14,27,30-31H,3-6,9H2,1-2H3
InChIKey	InChI	1.03	VWDSFGMYIKNVLS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](O)(O)Nc1ccc2Oc3c(F)cc(F)cc3CCCCOC4=CC(=O)N(C)C=C4c2c1
SMILES	CACTVS	3.385	CC[S](O)(O)Nc1ccc2Oc3c(F)cc(F)cc3CCCCOC4=CC(=O)N(C)C=C4c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCS(Nc1ccc2c(c1)C3=CN(C(=O)C=C3OCCCCc4cc(cc(c4O2)F)F)C)(O)O
SMILES	OpenEye OEToolkits	2.0.6	CCS(Nc1ccc2c(c1)C3=CN(C(=O)C=C3OCCCCc4cc(cc(c4O2)F)F)C)(O)O

222415

건을2024-07-10부터공개중

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