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Summary Geometry Related PDB entries

OT5

Summary

Name:	1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-({trans-4-[(dimethylamino)methyl]cyclohexyl}amino)-1,5-naphthyridin-3-yl]ethanone
Synonyms:	OTSSP167
Formula:	C25 H28 Cl2 N4 O2
Formal charge:	0
Formula weight:	487.421 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-({trans-4-[(dimethylamino)methyl]cyclohexyl}amino)-1,5-naphthyridin-3-yl]ethanone
OpenEye OEToolkits	1.7.6	1-[6-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4cc(c1nc2c(c(cnc2cc1)C(=O)C)NC3CCC(CN(C)C)CC3)cc(Cl)c4O
InChI	InChI	1.03	InChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)/t15-,17-
InChIKey	InChI	1.03	DKZYXHCYPUVGAF-JCNLHEQBSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C[C@@H]1CC[C@H](CC1)Nc2c(cnc3ccc(nc23)c4cc(Cl)c(O)c(Cl)c4)C(C)=O
SMILES	CACTVS	3.385	CN(C)C[CH]1CC[CH](CC1)Nc2c(cnc3ccc(nc23)c4cc(Cl)c(O)c(Cl)c4)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(=O)c1cnc2ccc(nc2c1NC3CCC(CC3)CN(C)C)c4cc(c(c(c4)Cl)O)Cl
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)c1cnc2ccc(nc2c1NC3CCC(CC3)CN(C)C)c4cc(c(c(c4)Cl)O)Cl

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