English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

1MF

Summary

Name:	4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid
Formula:	C40 H39 N O6
Formal charge:	0
Formula weight:	629.741 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid
OpenEye OEToolkits	1.7.6	4-[[(5-oxidanyl-5-oxidanylidene-pentyl)-[2-[2-[[4-(4-phenoxyphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc5ccccc5OCc4ccc(c3ccc(Oc2ccccc2)cc3)cc4
InChI	InChI	1.03	InChI=1S/C40H39NO6/c42-39(43)12-6-7-26-41(28-30-13-19-35(20-14-30)40(44)45)27-25-34-8-4-5-11-38(34)46-29-31-15-17-32(18-16-31)33-21-23-37(24-22-33)47-36-9-2-1-3-10-36/h1-5,8-11,13-24H,6-7,12,25-29H2,(H,42,43)(H,44,45)
InChIKey	InChI	1.03	KJMQIQGZRNYQSS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O
SMILES	CACTVS	3.370	OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)COc4ccccc4CCN(CCCCC(=O)O)Cc5ccc(cc5)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)COc4ccccc4CCN(CCCCC(=O)O)Cc5ccc(cc5)C(=O)O

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon