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Summary Geometry Related PDB entries

77G

Summary

Name:	N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Formula:	C23 H23 F N6 O3
Formal charge:	0
Formula weight:	450.466 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[5-(6-amino-9H-purin-9-yl)pentyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits	1.7.6	N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cn(c2c1c(N)ncn2)CCCCCNC(=O)c3c(c(cc(c3)c4ccc(cc4)F)O)O
InChI	InChI	1.03	InChI=1S/C23H23FN6O3/c24-16-6-4-14(5-7-16)15-10-17(20(32)18(31)11-15)23(33)26-8-2-1-3-9-30-13-29-19-21(25)27-12-28-22(19)30/h4-7,10-13,31-32H,1-3,8-9H2,(H,26,33)(H2,25,27,28)
InChIKey	InChI	1.03	CEYCKYPNLWYIGO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12
SMILES	CACTVS	3.385	Nc1ncnc2n(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3ncnc4N)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3ncnc4N)F

224931

數據於2024-09-11公開中

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