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Summary Geometry Related PDB entries

AJ8

Summary

Name:	3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid
Formula:	C17 H12 Cl N O3
Formal charge:	0
Formula weight:	313.735 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid
OpenEye OEToolkits	1.7.6	3-chloranyl-4-(4-methyl-2-oxidanylidene-1H-quinolin-7-yl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl)c3
InChI	InChI	1.03	InChI=1S/C17H12ClNO3/c1-9-6-16(20)19-15-8-10(2-4-12(9)15)13-5-3-11(17(21)22)7-14(13)18/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKey	InChI	1.03	PGFIIDLKOWRJOX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(O)=O
SMILES	CACTVS	3.370	CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)O

222415

건을2024-07-10부터공개중

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