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

A1DMB

Summary

Name:	(6P)-6-(1-{1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)-2H-1,4-benzoxazin-3(4H)-one
Formula:	C26 H26 F N7 O3
Formal charge:	0
Formula weight:	503.528 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(6P)-6-(1-{1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits	3.1.0.0	6-[1-[1-[2-(3-fluoranyl-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-1,2,3-triazol-4-yl]-4~{H}-1,4-benzoxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1nc2c(cc1)ncc(F)c2CCN1CCC(CC1)n1cc(nn1)c1ccc2OCC(=O)Nc2c1
InChI	InChI	1.06	InChI=1S/C26H26FN7O3/c1-36-25-5-3-20-26(30-25)18(19(27)13-28-20)8-11-33-9-6-17(7-10-33)34-14-22(31-32-34)16-2-4-23-21(12-16)29-24(35)15-37-23/h2-5,12-14,17H,6-11,15H2,1H3,(H,29,35)
InChIKey	InChI	1.06	XNAYNSGJXZWWKI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2ncc(F)c(CCN3CCC(CC3)n4cc(nn4)c5ccc6OCC(=O)Nc6c5)c2n1
SMILES	CACTVS	3.385	COc1ccc2ncc(F)c(CCN3CCC(CC3)n4cc(nn4)c5ccc6OCC(=O)Nc6c5)c2n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1ccc2c(n1)c(c(cn2)F)CCN3CCC(CC3)n4cc(nn4)c5ccc6c(c5)NC(=O)CO6
SMILES	OpenEye OEToolkits	3.1.0.0	COc1ccc2c(n1)c(c(cn2)F)CCN3CCC(CC3)n4cc(nn4)c5ccc6c(c5)NC(=O)CO6

260626

PDB entries from 2026-10-07

PDB statistics

PDBj update info

Contact PDBj

numon