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Summary Geometry Related PDB entries

13M

Summary

Name:	(2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}benzyl)butanoic acid
Formula:	C30 H27 N O4
Formal charge:	0
Formula weight:	465.54 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}benzyl)butanoic acid
OpenEye OEToolkits	1.7.2	(2S)-2-[[4-methoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(CC)Cc1ccc(OC)c(c1)CNC(=O)c5c2c4c3c(cc2)cccc3ccc4cc5
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
SMILES_CANONICAL	CACTVS	3.370	CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(O)=O
SMILES	CACTVS	3.370	CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC)C(=O)O
SMILES	OpenEye OEToolkits	1.7.2	CCC(Cc1ccc(c(c1)CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)OC)C(=O)O

219140

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