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Summary Geometry Related PDB entries

A1CH4

Summary

Name:	3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide
Formula:	C27 H25 F2 N3 O4
Formal charge:	0
Formula weight:	493.502 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide
OpenEye OEToolkits	3.1.0.0	(2~{S})-3-[3,5-bis(fluoranyl)phenyl]-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[2-(5-oxidanyl-1~{H}-indol-3-yl)ethanoylamino]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1ccc(cc1)N(C)C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)Cc1c[NH]c2ccc(O)cc21
InChI	InChI	1.06	InChI=1S/C27H25F2N3O4/c1-32(20-3-6-22(36-2)7-4-20)27(35)25(11-16-9-18(28)13-19(29)10-16)31-26(34)12-17-15-30-24-8-5-21(33)14-23(17)24/h3-10,13-15,25,30,33H,11-12H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKey	InChI	1.06	SNPJVLHULLMEKE-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34
SMILES	CACTVS	3.385	COc1ccc(cc1)N(C)C(=O)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(c1ccc(cc1)OC)C(=O)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O
SMILES	OpenEye OEToolkits	3.1.0.0	CN(c1ccc(cc1)OC)C(=O)C(Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O

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