13M

(2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}benzyl)butanoic acid

Created:	2011-10-03
Last modified:	2012-08-24

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1 entries where 13M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	1
Bond Count	66
Aromatic Bond Count	25

2D diagram of 13M

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Chemical Component Summary
Name	(2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}benzyl)butanoic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-methoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid
Formula	C₃₀ H₂₇ N O₄
Molecular Weight	465.54
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(CC)Cc1ccc(OC)c(c1)CNC(=O)c5c2c4c3c(cc2)cccc3ccc4cc5
SMILES	CACTVS	3.370	CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(O)=O
SMILES	OpenEye OEToolkits	1.7.2	CCC(Cc1ccc(c(c1)CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC)C(=O)O
Canonical SMILES	CACTVS	3.370	CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC)C(=O)O
InChI	InChI	1.03	InChI=1S/C30H27NO4/c1-3-19(30(33)34)15-18-7-14-26(35-2)23(16-18)17-31-29(32)25-13-11-22-9-8-20-5-4-6-21-10-12-24(25)28(22)27(20)21/h4-14,16,19H,3,15,17H2,1-2H3,(H,31,32)(H,33,34)/t19-/m0/s1
InChIKey	InChI	1.03	WXYOTFKPGLXJBW-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1956149
PubChem	25112371
ChEMBL	CHEMBL1956149

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