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Summary Geometry Related PDB entries

ZYN

Summary

Name:	6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1-methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide
Formula:	C21 H23 Cl F N3 O4
Formal charge:	0
Formula weight:	435.876 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-(propan-2-yl)-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide
OpenEye OEToolkits	1.7.0	6-[(3-chloro-4-fluoro-phenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1Cl)CN3C(=O)C2=C(O)C(=O)N(C(=C2CC3)C(=O)N(C)C)C(C)C
SMILES_CANONICAL	CACTVS	3.370	CC(C)N1C(=O)C(=C2C(=O)N(CCC2=C1C(=O)N(C)C)Cc3ccc(F)c(Cl)c3)O
SMILES	CACTVS	3.370	CC(C)N1C(=O)C(=C2C(=O)N(CCC2=C1C(=O)N(C)C)Cc3ccc(F)c(Cl)c3)O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)Cc3ccc(c(c3)Cl)F)C(=O)N(C)C
SMILES	OpenEye OEToolkits	1.7.0	CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)Cc3ccc(c(c3)Cl)F)C(=O)N(C)C
InChI	InChI	1.03	InChI=1S/C21H23ClFN3O4/c1-11(2)26-17(20(29)24(3)4)13-7-8-25(19(28)16(13)18(27)21(26)30)10-12-5-6-15(23)14(22)9-12/h5-6,9,11,27H,7-8,10H2,1-4H3
InChIKey	InChI	1.03	HFCJYZIWLQSWGP-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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