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Summary Geometry Related PDB entries

KSD

Summary

Name:	N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine
Formula:	C26 H29 N O5
Formal charge:	0
Formula weight:	435.512 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine
OpenEye OEToolkits	2.0.7	(2~{R})-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cc(COc1cc(OC)c(c(c1)OC)CNC(C(=O)O)C)c(C)c(c2ccccc2)c3
InChI	InChI	1.03	InChI=1S/C26H29NO5/c1-17-20(11-8-12-22(17)19-9-6-5-7-10-19)16-32-21-13-24(30-3)23(25(14-21)31-4)15-27-18(2)26(28)29/h5-14,18,27H,15-16H2,1-4H3,(H,28,29)/t18-/m1/s1
InChIKey	InChI	1.03	JAVOOZFIZRTIMB-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CN[C@H](C)C(O)=O
SMILES	CACTVS	3.385	COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CN[CH](C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)OC)CN[C@H](C)C(=O)O)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)OC)CNC(C)C(=O)O)OC

218500

건을2024-04-17부터공개중

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