A1BLT

(3S)-3-[(2-amino-5-{[2-methoxy-5-({[(3S)-oxolan-3-yl]amino}methyl)phenyl]methyl}-5H-pyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol

Created:	2024-12-16
Last modified:	2025-03-05

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2 entries where A1BLT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	76
Chiral Atom Count	2
Bond Count	80
Aromatic Bond Count	21

2D diagram of A1BLT

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Chemical Component Summary
Name	(3S)-3-[(2-amino-5-{[2-methoxy-5-({[(3S)-oxolan-3-yl]amino}methyl)phenyl]methyl}-5H-pyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
Systematic Name (OpenEye OEToolkits)	(3~{S})-3-[[2-azanyl-5-[[2-methoxy-5-[[[(3~{S})-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
Formula	C₂₉ H₃₈ N₆ O₃
Molecular Weight	518.65
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCCC(CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNC4CCOC4)ccc3OC)c21
SMILES	CACTVS	3.385	CCC[CH](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[CH]5CCOC5)ccc4OC)c12
SMILES	OpenEye OEToolkits	3.1.0.0	CCCC(CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CNC5CCOC5)nc(n1)N
Canonical SMILES	CACTVS	3.385	CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[C@H]5CCOC5)ccc4OC)c12
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CCC[C@@H](CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CN[C@H]5CCOC5)nc(n1)N
InChI	InChI	1.06	InChI=1S/C29H38N6O3/c1-3-6-21(11-13-36)32-28-27-26(33-29(30)34-28)23-7-4-5-8-24(23)35(27)17-20-15-19(9-10-25(20)37-2)16-31-22-12-14-38-18-22/h4-5,7-10,15,21-22,31,36H,3,6,11-14,16-18H2,1-2H3,(H3,30,32,33,34)/t21-,22-/m0/s1
InChIKey	InChI	1.06	IIFCCEWBZBDLAS-VXKWHMMOSA-N

Related Resource References

Resource Name	Reference
PubChem	172677851

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