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Summary Geometry Related PDB entries

15H

Summary

Name:	(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol
Formula:	C24 H25 N5 O2 S
Formal charge:	0
Formula weight:	447.553 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol
OpenEye OEToolkits	1.7.6	(1S)-1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(C)C5CCN(c4nccnc4Oc1ccc(cc1)Nc2nc3ccccc3s2)CC5
InChI	InChI	1.03	InChI=1S/C24H25N5O2S/c1-16(30)17-10-14-29(15-11-17)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3,(H,27,28)/t16-/m0/s1
InChIKey	InChI	1.03	GNWKATFENPQMIQ-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@H](O)C1CCN(CC1)c2nccnc2Oc3ccc(Nc4sc5ccccc5n4)cc3
SMILES	CACTVS	3.370	C[CH](O)C1CCN(CC1)c2nccnc2Oc3ccc(Nc4sc5ccccc5n4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)Nc4nc5ccccc5s4)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)Nc4nc5ccccc5s4)O

223532

PDB entries from 2024-08-07

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