4B1

N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide

Created:	2015-02-23
Last modified:	2016-02-03

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1 entries where 4B1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	2
Bond Count	78
Aromatic Bond Count	24

2D diagram of 4B1

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Chemical Component Summary
Name	N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
Systematic Name (OpenEye OEToolkits)	3-nitro-N-[(3S,4S)-4-[(4-nitrophenyl)sulfonyl-(phenylmethyl)amino]pyrrolidin-3-yl]-N-(phenylmethyl)benzenesulfonamide
Formula	C₃₀ H₂₉ N₅ O₈ S₂
Molecular Weight	651.71
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc([N+]([O-])=O)cc2)CNC3)Cc4ccccc4)c5cc([N+]([O-])=O)ccc5
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4cccc(c4)[N+](=O)[O-])S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4cccc(c4)[N+](=O)[O-])S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C30H29N5O8S2/c36-34(37)25-14-16-27(17-15-25)44(40,41)32(21-23-8-3-1-4-9-23)29-19-31-20-30(29)33(22-24-10-5-2-6-11-24)45(42,43)28-13-7-12-26(18-28)35(38)39/h1-18,29-31H,19-22H2/t29-,30-/m0/s1
InChIKey	InChI	1.03	UIVYXDOCCSVDSG-KYJUHHDHSA-N

Related Resource References

Resource Name	Reference
PubChem	137348224

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