QG7

N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

Created:	2019-10-25
Last modified:	2020-05-06

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6 entries where QG7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	3
Bond Count	68
Aromatic Bond Count	12

2D diagram of QG7

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Chemical Component Summary
Name	N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Systematic Name (OpenEye OEToolkits)	5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]pentanamide
Formula	C₂₄ H₃₂ N₆ O₂ S
Molecular Weight	468.615
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C12C(NC(=O)N1)CSC2CCCCC(NCCN(Cc3ncccc3)Cc4ccccn4)=O
SMILES	CACTVS	3.385	O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(Cc3ccccn3)Cc4ccccn4
SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)CN(CCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)Cc4ccccn4
Canonical SMILES	CACTVS	3.385	O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(Cc3ccccn3)Cc4ccccn4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)CN(CCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Cc4ccccn4
InChI	InChI	1.03	InChI=1S/C24H32N6O2S/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32)/t20-,21-,23-/m0/s1
InChIKey	InChI	1.03	GXLJCVSDSFWSLD-FUDKSRODSA-N

Related Resource References

Resource Name	Reference
PubChem	146027035

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