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Summary Geometry Related PDB entries

9DJ

Summary

Name:	3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid
Formula:	C24 H25 N3 O2
Formal charge:	0
Formula weight:	387.474 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid
OpenEye OEToolkits	2.0.6	3-[[(1~{R})-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(C(O)=O)c(cn1)NCC2CCCc3c2ccc(c3)N(c4ccccc4)C
InChI	InChI	1.03	InChI=1S/C24H25N3O2/c1-27(19-8-3-2-4-9-19)20-10-11-21-17(14-20)6-5-7-18(21)15-26-23-16-25-13-12-22(23)24(28)29/h2-4,8-14,16,18,26H,5-7,15H2,1H3,(H,28,29)/t18-/m0/s1
InChIKey	InChI	1.03	XSMABFRQESMONQ-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(c1ccccc1)c2ccc3[C@@H](CCCc3c2)CNc4cnccc4C(O)=O
SMILES	CACTVS	3.385	CN(c1ccccc1)c2ccc3[CH](CCCc3c2)CNc4cnccc4C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN(c1ccccc1)c2ccc3c(c2)CCC[C@H]3CNc4cnccc4C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CN(c1ccccc1)c2ccc3c(c2)CCCC3CNc4cnccc4C(=O)O

218500

PDB entries from 2024-04-17

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