A1BJA

[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl][5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone

Created:	2024-12-06
Last modified:	2025-01-01

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1 entries where A1BJA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	1
Bond Count	49
Aromatic Bond Count	16

2D diagram of A1BJA

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Chemical Component Summary
Name	[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl][5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone
Systematic Name (OpenEye OEToolkits)	[(1~{S})-6,7-bis(chloranyl)-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethyloxy)pyrimidin-2-yl]methanone
Formula	C₁₉ H₁₈ Cl₂ N₄ O₃
Molecular Weight	421.277
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCCOc1cnc(nc1)C(=O)N1CCc2[NH]c3c(Cl)c(Cl)ccc3c2C1C
SMILES	CACTVS	3.385	C[CH]1N(CCc2[nH]c3c(Cl)c(Cl)ccc3c12)C(=O)c4ncc(OCCO)cn4
SMILES	OpenEye OEToolkits	3.1.0.0	CC1c2c3ccc(c(c3[nH]c2CCN1C(=O)c4ncc(cn4)OCCO)Cl)Cl
Canonical SMILES	CACTVS	3.385	C[C@@H]1N(CCc2[nH]c3c(Cl)c(Cl)ccc3c12)C(=O)c4ncc(OCCO)cn4
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C[C@H]1c2c3ccc(c(c3[nH]c2CCN1C(=O)c4ncc(cn4)OCCO)Cl)Cl
InChI	InChI	1.06	InChI=1S/C19H18Cl2N4O3/c1-10-15-12-2-3-13(20)16(21)17(12)24-14(15)4-5-25(10)19(27)18-22-8-11(9-23-18)28-7-6-26/h2-3,8-10,24,26H,4-7H2,1H3/t10-/m0/s1
InChIKey	InChI	1.06	AIKATVNPTUCXJK-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	169197386

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