A1L46

(1~{S},3~{S})-1-(3-hydroxy-3-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid

Created:	2024-10-22
Last modified:	2025-04-23

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1 entries where A1L46 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	2
Bond Count	42
Aromatic Bond Count	10

2D diagram of A1L46

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Chemical Component Summary
Name	(1~{S},3~{S})-1-(3-hydroxy-3-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)	(1~{S},3~{S})-1-(3-hydroxy-3-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
Formula	C₁₆ H₁₆ N₂ O₆
Molecular Weight	332.308
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)CC[C]1(N[CH](Cc2c1[nH]c3ccccc23)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3c([nH]2)C(NC(C3)C(=O)O)(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CC[C@@]1(N[C@@H](Cc2c1[nH]c3ccccc23)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3c([nH]2)[C@@](N[C@@H](C3)C(=O)O)(CCC(=O)O)C(=O)O
InChI	InChI	1.06	InChI=1S/C16H16N2O6/c19-12(20)5-6-16(15(23)24)13-9(7-11(18-16)14(21)22)8-3-1-2-4-10(8)17-13/h1-4,11,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24)/t11-,16-/m0/s1
InChIKey	InChI	1.06	ZSFFNSLTDHOYOC-ZBEGNZNMSA-N

Related Resource References

Resource Name	Reference
PubChem	165340789

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.