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Summary Geometry Related PDB entries

MJF

Summary

Name:	[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
Formula:	C18 H15 Cl O5
Formal charge:	0
Formula weight:	346.762 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
OpenEye OEToolkits	1.9.2	2-[(1R)-3-(4-chlorophenyl)-3-oxidanylidene-1-phenyl-propyl]propanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(Cl)cc1)CC(c2ccccc2)C(C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H15ClO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKey	InChI	1.03	XOOQYQRTMFAOAP-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C([C@@H](CC(=O)c1ccc(Cl)cc1)c2ccccc2)C(O)=O
SMILES	CACTVS	3.385	OC(=O)C([CH](CC(=O)c1ccc(Cl)cc1)c2ccccc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@H](CC(=O)c2ccc(cc2)Cl)C(C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C(CC(=O)c2ccc(cc2)Cl)C(C(=O)O)C(=O)O

222415

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