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Summary Geometry Related PDB entries

TVH

Summary

Name:	(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
Formula:	C26 H22 Cl2 N2 O5
Formal charge:	0
Formula weight:	513.369 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H22Cl2N2O5/c27-19-8-6-18(7-9-19)26(35-16-25(15-31)12-13-25)23-21(2-1-3-22(23)28)24(32)29(26)14-17-4-10-20(11-5-17)30(33)34/h1-11,31H,12-16H2/t26-/m1/s1
InChIKey	InChI	1.03	DWRQUFAXBKEFJN-AREMUKBSSA-N
SMILES_CANONICAL	CACTVS	3.385	OCC1(CC1)CO[C@]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5
SMILES	CACTVS	3.385	OCC1(CC1)CO[C]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)Cl)[C@@](N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)Cl)C(N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO

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