8W6

4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-3-(ethoxyimino)-7-oxo-1,4-diazepane-1-carboxamido)propyl)benzoic acid

Created:	2017-10-12
Last modified:	2021-03-13

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1 entries where 8W6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	2
Bond Count	70
Aromatic Bond Count	12

2D diagram of 8W6

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Chemical Component Summary
Name	4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-3-(ethoxyimino)-7-oxo-1,4-diazepane-1-carboxamido)propyl)benzoic acid
Synonyms	4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[(1~{R})-1-[[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid
Formula	C₂₆ H₃₁ Cl N₄ O₆
Molecular Weight	531.001
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCON=C1CN(C(=O)N[CH](CC)c2ccc(cc2)C(O)=O)C(=O)[CH](CN1)Cc3cc(Cl)ccc3OC
SMILES	OpenEye OEToolkits	2.0.6	CCC(c1ccc(cc1)C(=O)O)NC(=O)N2CC(=NOCC)NCC(C2=O)Cc3cc(ccc3OC)Cl
Canonical SMILES	CACTVS	3.385	CCO\N=C/1CN(C(=O)N[C@H](CC)c2ccc(cc2)C(O)=O)C(=O)[C@@H](CN/1)Cc3cc(Cl)ccc3OC
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC[C@H](c1ccc(cc1)C(=O)O)NC(=O)N2C/C(=N/OCC)/NC[C@H](C2=O)Cc3cc(ccc3OC)Cl
InChI	InChI	1.03	InChI=1S/C26H31ClN4O6/c1-4-21(16-6-8-17(9-7-16)25(33)34)29-26(35)31-15-23(30-37-5-2)28-14-19(24(31)32)12-18-13-20(27)10-11-22(18)36-3/h6-11,13,19,21H,4-5,12,14-15H2,1-3H3,(H,28,30)(H,29,35)(H,33,34)/t19-,21-/m1/s1
InChIKey	InChI	1.03	ZHZSQRPEOXQFJC-TZIWHRDSSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4216202
PubChem	88994537
ChEMBL	CHEMBL4216202

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