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Summary Geometry Related PDB entries

TV5

Summary

Name:	(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
Formula:	C27 H25 Cl2 F N2 O4
Formal charge:	0
Formula weight:	531.403 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H25Cl2FN2O4/c1-25(2,34)17-11-21-23(22(30)12-17)27(36-15-26(35)9-10-26,16-3-5-18(28)6-4-16)32(24(21)33)14-20-8-7-19(29)13-31-20/h3-8,11-13,34-35H,9-10,14-15H2,1-2H3/t27-/m1/s1
InChIKey	InChI	1.03	LAGWUKAFTJACQB-HHHXNRCGSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(O)CC4)c5ccc(Cl)cc5
SMILES	CACTVS	3.385	CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(O)CC4)c5ccc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)O)O

227111

數據於2024-11-06公開中

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