7PV

4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide

Created:	2016-11-28
Last modified:	2017-12-06

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1 entries where 7PV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	11

2D diagram of 7PV

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Chemical Component Summary
Name	4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide
Systematic Name (OpenEye OEToolkits)	4-[2-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanyl]ethyl]benzenesulfonamide
Formula	C₁₃ H₁₄ N₆ O₃ S₂
Molecular Weight	366.419
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(CCSc2nc1c(C(NC(N)=N1)=O)n2)ccc(cc3)S(N)(=O)=O
SMILES	CACTVS	3.385	NC1=Nc2[nH]c(SCCc3ccc(cc3)[S](N)(=O)=O)nc2C(=O)N1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CCSc2[nH]c3c(n2)C(=O)NC(=N3)N)S(=O)(=O)N
Canonical SMILES	CACTVS	3.385	NC1=Nc2[nH]c(SCCc3ccc(cc3)[S](N)(=O)=O)nc2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CCSc2[nH]c3c(n2)C(=O)NC(=N3)N)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C13H14N6O3S2/c14-12-17-10-9(11(20)19-12)16-13(18-10)23-6-5-7-1-3-8(4-2-7)24(15,21)22/h1-4H,5-6H2,(H2,15,21,22)(H4,14,16,17,18,19,20)
InChIKey	InChI	1.03	CQRWHGAPSZBUKT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	131839634, 135567308

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