8BM

4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium

Created:	2017-01-17
Last modified:	2020-06-05

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2 entries where 8BM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	1
Bond Count	74
Aromatic Bond Count	16

2D diagram of 8BM

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Chemical Component Summary
Name	4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium
Synonyms	1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one
Systematic Name (OpenEye OEToolkits)	1-[(3~{S})-3-[[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-9-propan-2-yl-purin-2-yl]amino]pyrrolidin-1-yl]ethanone
Formula	C₂₅ H₃₅ N₉ O
Molecular Weight	477.605
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CC(CN1C(C)=O)Nc5nc(Nc3ccc(N2CCN(C)CC2)cc3)c4ncn(c4n5)C(C)C
SMILES	CACTVS	3.385	CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc(N[CH]5CCN(C5)C(C)=O)nc12
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1cnc2c1nc(nc2Nc3ccc(cc3)N4CCN(CC4)C)NC5CCN(C5)C(=O)C
Canonical SMILES	CACTVS	3.385	CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc(N[C@H]5CCN(C5)C(C)=O)nc12
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1cnc2c1nc(nc2Nc3ccc(cc3)N4CCN(CC4)C)N[C@H]5CCN(C5)C(=O)C
InChI	InChI	1.03	InChI=1S/C25H35N9O/c1-17(2)34-16-26-22-23(27-19-5-7-21(8-6-19)32-13-11-31(4)12-14-32)29-25(30-24(22)34)28-20-9-10-33(15-20)18(3)35/h5-8,16-17,20H,9-15H2,1-4H3,(H2,27,28,29,30)/t20-/m0/s1
InChIKey	InChI	1.03	ACTNABQUCQIOKX-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
PubChem	124222449
ChEMBL	CHEMBL4206604

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.