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Summary Geometry Related PDB entries

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Summary

Name:	(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
Formula:	C28 H27 Cl2 F N2 O4
Formal charge:	0
Formula weight:	545.429 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-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H27Cl2FN2O4/c1-26(2,36)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,37-16-27(15-34)9-10-27)33(25(22)35)14-21-8-7-20(30)13-32-21/h3-8,11-13,34,36H,9-10,14-16H2,1-2H3/t28-/m1/s1
InChIKey	InChI	1.03	WLOCTJJGJPSXJZ-MUUNZHRXSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5
SMILES	CACTVS	3.385	CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(CO)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)CO)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)CO)O

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