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Summary Geometry Related PDB entries

W4M

Summary

Name:	(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol
Formula:	C23 H27 N5 O3 S
Formal charge:	0
Formula weight:	453.557 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol
OpenEye OEToolkits	2.0.7	[[(1~{S})-1-methylsulfanyl-2-[5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzotriazol-1-yl]ethyl]-oxidanyl-amino]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(cc1c(n(CC(SC)N(O)CO)nn1)cc2)C#Cc4ccc(CN3CCOCC3)cc4
InChI	InChI	1.03	InChI=1S/C23H27N5O3S/c1-32-23(28(30)17-29)16-27-22-9-8-19(14-21(22)24-25-27)5-2-18-3-6-20(7-4-18)15-26-10-12-31-13-11-26/h3-4,6-9,14,23,29-30H,10-13,15-17H2,1H3/t23-/m0/s1
InChIKey	InChI	1.03	AMIXUMKMQGGIQQ-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(CN4CCOCC4)cc3)N(O)CO
SMILES	CACTVS	3.385	CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(CN4CCOCC4)cc3)N(O)CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS[C@@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)CN4CCOCC4)N(CO)O
SMILES	OpenEye OEToolkits	2.0.7	CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)CN4CCOCC4)N(CO)O

218500

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