1D6

{4-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid

Created:	2012-12-11
Last modified:	2014-03-19

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1 entries where 1D6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	18

2D diagram of 1D6

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Chemical Component Summary
Name	{4-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[4-[(2S)-2-(7-chloranyl-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)carbonyl-4-oxidanyl-5-oxidanylidene-2H-pyrrol-1-yl]phenyl]ethanoic acid
Formula	C₂₇ H₂₀ Cl N O₇
Molecular Weight	505.903
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)Cc1ccc(cc1)N5C(=O)C(O)=C(C(=O)c2cccc(c2)C)C5c3cc4OCOc4c(Cl)c3
SMILES	CACTVS	3.370	Cc1cccc(c1)C(=O)C2=C(O)C(=O)N([CH]2c3cc(Cl)c4OCOc4c3)c5ccc(CC(O)=O)cc5
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cc4c(c(c3)Cl)OCO4)c5ccc(cc5)CC(=O)O)O
Canonical SMILES	CACTVS	3.370	Cc1cccc(c1)C(=O)C2=C(O)C(=O)N([C@H]2c3cc(Cl)c4OCOc4c3)c5ccc(CC(O)=O)cc5
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)C(=O)C2=C(C(=O)N([C@H]2c3cc4c(c(c3)Cl)OCO4)c5ccc(cc5)CC(=O)O)O
InChI	InChI	1.03	InChI=1S/C27H20ClNO7/c1-14-3-2-4-16(9-14)24(32)22-23(17-11-19(28)26-20(12-17)35-13-36-26)29(27(34)25(22)33)18-7-5-15(6-8-18)10-21(30)31/h2-9,11-12,23,33H,10,13H2,1H3,(H,30,31)/t23-/m0/s1
InChIKey	InChI	1.03	UREMFAJAZZTMEH-QHCPKHFHSA-N

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