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Summary Geometry Related PDB entries

690

Summary

Name:	5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
Formula:	C29 H28 B F N2 O6 S
Formal charge:	0
Formula weight:	562.417 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
OpenEye OEToolkits	1.7.6	5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[2-[(3R)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethyl]amino]-1-benzofuran-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C4CC4)CCC6OB(O)c5ccccc56)C
InChI	InChI	1.03	InChI=1S/C29H28BFN2O6S/c1-32-29(34)27-22-15-21(17-7-8-17)24(16-26(22)38-28(27)18-9-11-19(31)12-10-18)33(40(2,36)37)14-13-25-20-5-3-4-6-23(20)30(35)39-25/h3-6,9-12,15-17,25,35H,7-8,13-14H2,1-2H3,(H,32,34)/t25-/m1/s1
InChIKey	InChI	1.03	NPAMWFMDBHAIAJ-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.370	CNC(=O)c1c(oc2cc(N(CC[C@H]3OB(O)c4ccccc34)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
SMILES	CACTVS	3.370	CNC(=O)c1c(oc2cc(N(CC[CH]3OB(O)c4ccccc34)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	B1(c2ccccc2[C@H](O1)CCN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)O
SMILES	OpenEye OEToolkits	1.7.6	B1(c2ccccc2C(O1)CCN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)O

223532

數據於2024-08-07公開中

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