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Summary Geometry Related PDB entries

53D

Summary

Name:	1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide
Formula:	C24 H34 F N5 O2
Formal charge:	0
Formula weight:	443.557 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-cyclopropyl-~{N}-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H34FN5O2/c1-4-28-10-12-29(13-11-28)22-15-21-18(14-20(22)25)23(31)19(16-30(21)17-6-7-17)24(32)26-8-5-9-27(2)3/h14-17H,4-13H2,1-3H3,(H,26,32)
InChIKey	InChI	1.03	SJAQLOUTDAIPJJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
SMILES	CACTVS	3.385	CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3C4CC4)C(=O)NCCCN(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3C4CC4)C(=O)NCCCN(C)C

222415

数据于2024-07-10公开中

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