A1ILQ

(2~{R})-2-azanyl-3-[[3-(phenylmethyl)-2~{H}-thiophen-5-yl]carbonylamino]propanoic acid

Created:	2024-08-19
Last modified:	2024-11-27

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1 entries where A1ILQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	6

2D diagram of A1ILQ

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Chemical Component Summary
Name	(2~{R})-2-azanyl-3-[[3-(phenylmethyl)-2~{H}-thiophen-5-yl]carbonylamino]propanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-azanyl-3-[[3-(phenylmethyl)-2~{H}-thiophen-5-yl]carbonylamino]propanoic acid
Formula	C₁₅ H₁₈ N₂ O₃ S
Molecular Weight	306.38
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[CH](CNC(=O)C1=[SH]CC(=C1)Cc2ccccc2)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC2=CC(=SC2)C(=O)NCC(C(=O)O)N
Canonical SMILES	CACTVS	3.385	N[C@H](CNC(=O)C1=[SH]CC(=C1)Cc2ccccc2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC2=CC(=SC2)C(=O)NC[C@H](C(=O)O)N
InChI	InChI	1.06	InChI=1S/C15H18N2O3S/c16-12(15(19)20)8-17-14(18)13-7-11(9-21-13)6-10-4-2-1-3-5-10/h1-5,7,12,21H,6,8-9,16H2,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKey	InChI	1.06	UBQLVUMTHGMNEN-GFCCVEGCSA-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.