English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A2Y

Summary

Name:	(3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium
Formula:	C18 H23 N2 O S
Formal charge:	1
Formula weight:	315.453 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium
OpenEye OEToolkits	1.7.6	1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2oc(c1sccc1)cc2C[NH2+]C45CC3CC(CC(C3)C4)C5
InChI	InChI	1.03	InChI=1S/C18H22N2OS/c1-2-17(22-3-1)16-7-15(20-21-16)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2/p+1/t12-,13+,14-,18-
InChIKey	InChI	1.03	PBZWFIHUWUZQDJ-WXZYKRPKSA-O
SMILES_CANONICAL	CACTVS	3.370	C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5
SMILES	CACTVS	3.370	C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(C5)C4
SMILES	OpenEye OEToolkits	1.7.6	c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(C5)C4

222926

數據於2024-07-24公開中

PDB statistics

PDBj update info

Contact PDBj

numon