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

N7O

Summary

Name:	(S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid
Formula:	C19 H15 Cl F2 N O3 P S
Formal charge:	0
Formula weight:	441.816 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid
OpenEye OEToolkits	1.7.0	[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxo-ethyl]-methyl-phosphinic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1F)\C=C\NC(=O)C(c2c3cc(Cl)ccc3sc2)P(=O)(O)C
SMILES_CANONICAL	CACTVS	3.370	C[P](O)(=O)[C@H](C(=O)N/C=C/c1ccc(F)c(F)c1)c2csc3ccc(Cl)cc23
SMILES	CACTVS	3.370	C[P](O)(=O)[CH](C(=O)NC=Cc1ccc(F)c(F)c1)c2csc3ccc(Cl)cc23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[P@@](=O)([C@@H](c1csc2c1cc(cc2)Cl)C(=O)N/C=C/c3ccc(c(c3)F)F)O
SMILES	OpenEye OEToolkits	1.7.0	CP(=O)(C(c1csc2c1cc(cc2)Cl)C(=O)NC=Cc3ccc(c(c3)F)F)O
InChI	InChI	1.03	InChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(14-10-28-17-5-3-12(20)9-13(14)17)19(24)23-7-6-11-2-4-15(21)16(22)8-11/h2-10,18H,1H3,(H,23,24)(H,25,26)/b7-6+/t18-/m0/s1
InChIKey	InChI	1.03	SEXLHAASDZPHOM-DKFQHHCZSA-N

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon