A1B1P

(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

Created:	2025-03-20
Last modified:	2025-04-23

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1 entries where A1B1P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	2
Bond Count	39
Aromatic Bond Count	10

2D diagram of A1B1P

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Chemical Component Summary
Name	(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(1~{S},3~{S})-1-(3-hydroxy-3-oxopropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole-3-carboxylic acid
Formula	C₁₅ H₁₆ N₂ O₄
Molecular Weight	288.299
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)CCC1NC(Cc2c3ccccc3[NH]c21)C(=O)O
SMILES	CACTVS	3.385	OC(=O)CC[CH]1N[CH](Cc2c1[nH]c3ccccc23)C(O)=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)c3c([nH]2)C(NC(C3)C(=O)O)CCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CC[C@@H]1N[C@@H](Cc2c1[nH]c3ccccc23)C(O)=O
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)c3c([nH]2)[C@@H](N[C@@H](C3)C(=O)O)CCC(=O)O
InChI	InChI	1.06	InChI=1S/C15H16N2O4/c18-13(19)6-5-11-14-9(7-12(16-11)15(20)21)8-3-1-2-4-10(8)17-14/h1-4,11-12,16-17H,5-7H2,(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKey	InChI	1.06	PPKGNUKJFFAWHY-RYUDHWBXSA-N

Related Resource References

Resource Name	Reference
PubChem	101715426

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