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

JTC

Summary

Name:	[(~{E})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-5-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid
Formula:	C20 H11 F5 N3 O5 P S
Formal charge:	0
Formula weight:	531.349 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(~{E})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-5-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H11F5N3O5PS/c21-12-13(22)15(24)19(16(25)14(12)23)33-9-1-2-10(8(5-9)3-4-34(30,31)32)35-11-6-26-18-17(11)27-7-28-20(18)29/h1-7,26H,(H,27,28,29)(H2,30,31,32)/b4-3+
InChIKey	InChI	1.06	IMXBQYQAJSJWFZ-ONEGZZNKSA-N
SMILES_CANONICAL	CACTVS	3.385	O[P](O)(=O)/C=C/c1cc(Oc2c(F)c(F)c(F)c(F)c2F)ccc1Sc3c[nH]c4C(=O)NC=Nc34
SMILES	CACTVS	3.385	O[P](O)(=O)C=Cc1cc(Oc2c(F)c(F)c(F)c(F)c2F)ccc1Sc3c[nH]c4C(=O)NC=Nc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Oc2c(c(c(c(c2F)F)F)F)F)/C=C/P(=O)(O)O)Sc3c[nH]c4c3N=CNC4=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Oc2c(c(c(c(c2F)F)F)F)F)C=CP(=O)(O)O)Sc3c[nH]c4c3N=CNC4=O

225946

PDB entries from 2024-10-09

PDB statistics

PDBj update info

Contact PDBj

numon