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Summary Geometry Related PDB entries

C17

Summary

Name:	7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE
Formula:	C17 H11 Cl O4
Formal charge:	0
Formula weight:	314.72 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	7-[(3-chlorobenzyl)oxy]-2-oxo-2H-chromene-4-carbaldehyde
OpenEye OEToolkits	1.5.0	7-[(3-chlorophenyl)methoxy]-2-oxo-chromene-4-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2C=O)c3
SMILES_CANONICAL	CACTVS	3.341	Clc1cccc(COc2ccc3c(OC(=O)C=C3C=O)c2)c1
SMILES	CACTVS	3.341	Clc1cccc(COc2ccc3c(OC(=O)C=C3C=O)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Cl)COc2ccc3c(c2)OC(=O)C=C3C=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Cl)COc2ccc3c(c2)OC(=O)C=C3C=O
InChI	InChI	1.03	InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
InChIKey	InChI	1.03	ZOCADHRNWNJARU-UHFFFAOYSA-N

226707

PDB entries from 2024-10-30

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