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

D5V

Summary

Name:	(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
Formula:	C12 H15 N O3 S
Formal charge:	0
Formula weight:	253.317 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
OpenEye OEToolkits	2.0.6	(1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccccc1SC2C(C(N)C3OC2OC3)O
InChI	InChI	1.03	InChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey	InChI	1.03	OFCUYBHPAYPQJR-RMPHRYRLSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc3ccccc3)[C@H]1O
SMILES	CACTVS	3.385	N[CH]1[CH]2CO[CH](O2)[CH](Sc3ccccc3)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)SC2C(C(C3COC2O3)N)O

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon