A1BCA

(5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

Created:	2024-10-03
Last modified:	2025-06-04

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1 entries where A1BCA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	6

2D diagram of A1BCA

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Chemical Component Summary
Name	(5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
Systematic Name (OpenEye OEToolkits)	(5~{S})-7-(phenylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
Formula	C₁₃ H₁₅ N₃ O₂
Molecular Weight	245.277
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC(=O)NC21CCN(C2)Cc1ccccc1
SMILES	CACTVS	3.385	O=C1NC(=O)[C]2(CCN(Cc3ccccc3)C2)N1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCC3(C2)C(=O)NC(=O)N3
Canonical SMILES	CACTVS	3.385	O=C1NC(=O)[C@@]2(CCN(Cc3ccccc3)C2)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CC[C@]3(C2)C(=O)NC(=O)N3
InChI	InChI	1.06	InChI=1S/C13H15N3O2/c17-11-13(15-12(18)14-11)6-7-16(9-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17,18)/t13-/m0/s1
InChIKey	InChI	1.06	RZHBDUGHJGKVFY-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
PubChem	28881549, 28881548, 86311600

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