A1IJ9

[(S)-(1-benzothiophen-3-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid

Created:	2024-08-06
Last modified:	2025-04-30

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1 entries where A1IJ9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	16

2D diagram of A1IJ9

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Chemical Component Summary
Name	[(S)-(1-benzothiophen-3-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid
Synonyms	((Benzo[b]thiophene-3-carboxamido)(2-hydroxyphenyl)methyl)phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(~{S})-(1-benzothiophen-3-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid
Formula	C₁₆ H₁₄ N O₅ P S
Molecular Weight	363.325
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1ccccc1[CH](NC(=O)c2csc3ccccc23)[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cs2)C(=O)NC(c3ccccc3O)P(=O)(O)O
Canonical SMILES	CACTVS	3.385	Oc1ccccc1[C@@H](NC(=O)c2csc3ccccc23)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cs2)C(=O)N[C@H](c3ccccc3O)P(=O)(O)O
InChI	InChI	1.06	InChI=1S/C16H14NO5PS/c18-13-7-3-1-6-11(13)16(23(20,21)22)17-15(19)12-9-24-14-8-4-2-5-10(12)14/h1-9,16,18H,(H,17,19)(H2,20,21,22)/t16-/m0/s1
InChIKey	InChI	1.06	AIGFEXSDJRIIRW-INIZCTEOSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.