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Summary Geometry Related PDB entries

ID6

Summary

Name:	2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
Formula:	C20 H20 Cl N O2
Formal charge:	0
Formula weight:	341.831 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
OpenEye OEToolkits	1.7.6	2-[(4-chlorophenyl)methyl]-4-ethoxy-1,3-dimethyl-cyclohepta[c]pyrrol-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)Cn3c(c2c(C(OCC)=CC=CC2=O)c3C)C
InChI	InChI	1.03	InChI=1S/C20H20ClNO2/c1-4-24-18-7-5-6-17(23)19-13(2)22(14(3)20(18)19)12-15-8-10-16(21)11-9-15/h5-11H,4,12H2,1-3H3
InChIKey	InChI	1.03	PTQJXFLYSQXYEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12
SMILES	CACTVS	3.385	CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc3)Cl)C
SMILES	OpenEye OEToolkits	1.7.6	CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc3)Cl)C

227344

건을2024-11-13부터공개중

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