English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

9FJ

Summary

Name:	3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid
Formula:	C18 H20 N2 O3
Formal charge:	0
Formula weight:	312.363 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccncc1NCC2CCCc3c2ccc(c3)OC
InChI	InChI	1.03	InChI=1S/C18H20N2O3/c1-23-14-5-6-15-12(9-14)3-2-4-13(15)10-20-17-11-19-8-7-16(17)18(21)22/h5-9,11,13,20H,2-4,10H2,1H3,(H,21,22)/t13-/m0/s1
InChIKey	InChI	1.03	NXQKMWGCRMQRSS-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2[C@@H](CCCc2c1)CNc3cnccc3C(O)=O
SMILES	CACTVS	3.385	COc1ccc2[CH](CCCc2c1)CNc3cnccc3C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1)CCC[C@H]2CNc3cnccc3C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1)CCCC2CNc3cnccc3C(=O)O

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon