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Summary Geometry Related PDB entries

Y4X

Summary

Name:	N-(1,3-benzothiazol-5-yl)-3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
Formula:	C27 H22 F2 N4 O3 S
Formal charge:	0
Formula weight:	520.55 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1,3-benzothiazol-5-yl)-3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}-(1,3-benzothiazol-5-yl)-3-[3,5-bis(fluoranyl)phenyl]-~{N}-methyl-2-[2-(5-oxidanyl-1~{H}-indol-3-yl)ethanoylamino]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc2[NH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)C(=O)N(C)c3cc4ncsc4cc3)c2c1
InChI	InChI	1.06	InChI=1S/C27H22F2N4O3S/c1-33(19-2-5-25-23(11-19)31-14-37-25)27(36)24(8-15-6-17(28)10-18(29)7-15)32-26(35)9-16-13-30-22-4-3-20(34)12-21(16)22/h2-7,10-14,24,30,34H,8-9H2,1H3,(H,32,35)/t24-/m1/s1
InChIKey	InChI	1.06	ZEQNNGUVENPVCM-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc5scnc5c4
SMILES	CACTVS	3.385	CN(C(=O)[CH](Cc1cc(F)cc(F)c1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc5scnc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1ccc2c(c1)ncs2)C(=O)[C@H](Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O
SMILES	OpenEye OEToolkits	2.0.7	CN(c1ccc2c(c1)ncs2)C(=O)C(Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O

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