8W3

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

Created:	2017-10-12
Last modified:	2020-06-05

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1 entries where 8W3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	2
Bond Count	77
Aromatic Bond Count	18

2D diagram of 8W3

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Chemical Component Summary
Name	2-amino-4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-7-oxo-3-(phenoxyimino)-1,4-diazepane-1-carboxamido)propyl)benzoic acid
Synonyms	2-azanyl-4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-7-oxidanylidene-3-phenoxyimino-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-azanyl-4-[(1~{R})-1-[[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-7-oxidanylidene-3-phenoxyimino-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid
Formula	C₃₀ H₃₂ Cl N₅ O₆
Molecular Weight	594.058
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[CH](NC(=O)N1CC(NC[CH](Cc2cc(Cl)ccc2OC)C1=O)=NOc3ccccc3)c4ccc(C(O)=O)c(N)c4
SMILES	OpenEye OEToolkits	2.0.6	CCC(c1ccc(c(c1)N)C(=O)O)NC(=O)N2CC(=NOc3ccccc3)NCC(C2=O)Cc4cc(ccc4OC)Cl
Canonical SMILES	CACTVS	3.385	CC[C@@H](NC(=O)N1CC(/NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)=N/Oc3ccccc3)c4ccc(C(O)=O)c(N)c4
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC[C@H](c1ccc(c(c1)N)C(=O)O)NC(=O)N2C/C(=N/Oc3ccccc3)/NC[C@H](C2=O)Cc4cc(ccc4OC)Cl
InChI	InChI	1.03	InChI=1S/C30H32ClN5O6/c1-3-25(18-9-11-23(29(38)39)24(32)15-18)34-30(40)36-17-27(35-42-22-7-5-4-6-8-22)33-16-20(28(36)37)13-19-14-21(31)10-12-26(19)41-2/h4-12,14-15,20,25H,3,13,16-17,32H2,1-2H3,(H,33,35)(H,34,40)(H,38,39)/t20-,25-/m1/s1
InChIKey	InChI	1.03	LHASZEBEQGPCFM-CJFMBICVSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4206099
PubChem	86672192
ChEMBL	CHEMBL4206099

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