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

9LL

Summary

Name:	(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
Formula:	C19 H14 F N3 O3 S
Formal charge:	0
Formula weight:	383.396 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits	2.0.6	(2~{R})-2-(5-fluoranyl-2-oxidanyl-phenyl)-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-~{N}-(1,3-thiazol-2-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(C(c1c(ccc(c1)F)O)N3Cc2c(cccc2)C3=O)Nc4nccs4
InChI	InChI	1.03	InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)/t16-/m1/s1
InChIKey	InChI	1.03	YTUFHOKUFOQRDF-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(F)cc1[C@@H](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4
SMILES	CACTVS	3.385	Oc1ccc(F)cc1[CH](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)CN(C2=O)[C@H](c3cc(ccc3O)F)C(=O)Nc4nccs4
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)CN(C2=O)C(c3cc(ccc3O)F)C(=O)Nc4nccs4

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon