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Summary Geometry Related PDB entries

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Summary

Name:	5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide
Formula:	C24 H26 F N3 O3
Formal charge:	0
Formula weight:	423.48 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide
OpenEye OEToolkits	2.0.6	5-fluoranyl-~{N}-[4-[1-(2-methyl-2-oxidanyl-propanoyl)piperidin-4-yl]phenyl]isoindole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(n2cc1c(ccc(F)c1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)(O)C)cc4
InChI	InChI	1.03	InChI=1S/C24H26FN3O3/c1-24(2,31)22(29)27-11-9-17(10-12-27)16-4-7-21(8-5-16)26-23(30)28-14-18-3-6-20(25)13-19(18)15-28/h3-8,13-15,17,31H,9-12H2,1-2H3,(H,26,30)
InChIKey	InChI	1.03	XZCZXZPDNUPSAB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2
SMILES	CACTVS	3.385	CC(C)(O)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C(=O)N1CCC(CC1)c2ccc(cc2)NC(=O)n3cc4ccc(cc4c3)F)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C(=O)N1CCC(CC1)c2ccc(cc2)NC(=O)n3cc4ccc(cc4c3)F)O

219869

PDB entries from 2024-05-15

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