I0B

5'-([2-(benzylcarbamamido)ethyl]{3-[N'-(3-bromophenyl)carbamimidamido]propyl}amino)-5'-deoxyadenosine

Created:	2023-05-01
Last modified:	2024-02-21

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1 entries where I0B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	84
Chiral Atom Count	4
Bond Count	88
Aromatic Bond Count	22

2D diagram of I0B

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Chemical Component Summary
Name	5'-([2-(benzylcarbamamido)ethyl]{3-[N'-(3-bromophenyl)carbamimidamido]propyl}amino)-5'-deoxyadenosine
Systematic Name (OpenEye OEToolkits)	1-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[~{N}-(3-bromophenyl)carbamimidoyl]amino]propyl]amino]ethyl]-3-(phenylmethyl)urea
Formula	C₃₀ H₃₈ Br N₁₁ O₄
Molecular Weight	696.598
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cccc(c1)NC(=N)NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCNC(=N)Nc4cccc(Br)c4)CCNC(=O)NCc5ccccc5)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNC(=O)NCCN(CCCNC(=N)Nc2cccc(c2)Br)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCNC(=N)Nc4cccc(Br)c4)CCNC(=O)NCc5ccccc5)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(/NCCCN(CCNC(=O)NCc1ccccc1)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)\Nc5cccc(c5)Br
InChI	InChI	1.06	InChI=1S/C30H38BrN11O4/c31-20-8-4-9-21(14-20)40-29(33)34-10-5-12-41(13-11-35-30(45)36-15-19-6-2-1-3-7-19)16-22-24(43)25(44)28(46-22)42-18-39-23-26(32)37-17-38-27(23)42/h1-4,6-9,14,17-18,22,24-25,28,43-44H,5,10-13,15-16H2,(H2,32,37,38)(H3,33,34,40)(H2,35,36,45)/t22-,24-,25-,28-/m1/s1
InChIKey	InChI	1.06	GYMQWYWYFKTHMW-ZYWWQZICSA-N

Related Resource References

Resource Name	Reference
PubChem	170513392

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.