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

0K5

Summary

Name:	(5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:	C23 H22 N3 O8 P
Formal charge:	0
Formula weight:	499.41 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits	1.7.6	[6-methyl-5-oxidanyl-4-[[(1-oxidanyl-2-oxidanylidene-6-phenoxy-quinolin-3-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc3c(ccc(Oc2ccccc2)c3)N(O)C4=O)C
InChI	InChI	1.03	InChI=1S/C23H22N3O8P/c1-14-22(27)19(16(11-24-14)13-33-35(30,31)32)12-25-20-10-15-9-18(34-17-5-3-2-4-6-17)7-8-21(15)26(29)23(20)28/h2-11,25,27,29H,12-13H2,1H3,(H2,30,31,32)
InChIKey	InChI	1.03	BVDVCYBTLXSYJB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N(O)C2=O)c1O
SMILES	CACTVS	3.370	Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N(O)C2=O)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)O)Oc4ccccc4)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)O)Oc4ccccc4)O

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon