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Summary Geometry Related PDB entries

H46

Summary

Name:	~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide
Formula:	C34 H36 F N5 O2
Formal charge:	0
Formula weight:	565.68 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C34H36FN5O2/c1-3-38(4-2)34(42)32(25-11-6-5-7-12-25)40-21-19-39(20-22-40)31-17-16-27(23-30(31)35)37-33(41)29-15-9-8-14-28(29)26-13-10-18-36-24-26/h5-18,23-24,32H,3-4,19-22H2,1-2H3,(H,37,41)/t32-/m0/s1
InChIKey	InChI	1.03	OVUNRYUVDVWTTE-YTTGMZPUSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)C(=O)[C@@H](N1CCN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5ccccc5
SMILES	CACTVS	3.385	CCN(CC)C(=O)[CH](N1CCN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)C(=O)[C@H](c1ccccc1)N2CCN(CC2)c3ccc(cc3F)NC(=O)c4ccccc4c5cccnc5
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)C(=O)C(c1ccccc1)N2CCN(CC2)c3ccc(cc3F)NC(=O)c4ccccc4c5cccnc5

225399

数据于2024-09-25公开中

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