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Summary Geometry Related PDB entries

AJ7

Summary

Name:	3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
Formula:	C23 H24 Cl N3 O3
Formal charge:	0
Formula weight:	425.908 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)-N-[2-(morpholin-4-yl)ethyl]benzamide
OpenEye OEToolkits	1.7.6	3-chloranyl-4-(4-methyl-2-oxidanylidene-1H-quinolin-7-yl)-N-(2-morpholin-4-ylethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C=C(c1ccc(cc1N2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4)C
InChI	InChI	1.03	InChI=1S/C23H24ClN3O3/c1-15-12-22(28)26-21-14-16(2-4-18(15)21)19-5-3-17(13-20(19)24)23(29)25-6-7-27-8-10-30-11-9-27/h2-5,12-14H,6-11H2,1H3,(H,25,29)(H,26,28)
InChIKey	InChI	1.03	QJNFNCVAIRRBKM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4
SMILES	CACTVS	3.370	CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4
SMILES	OpenEye OEToolkits	1.7.6	CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4

222415

数据于2024-07-10公开中

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