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Summary Geometry Related PDB entries

DDV

Summary

Name:	(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
Formula:	C16 H21 N O3 S
Formal charge:	0
Formula weight:	307.408 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)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-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccccc1SC2C4OC(C(C2O)NCC3CC3)CO4
InChI	InChI	1.03	InChI=1S/C16H21NO3S/c18-14-13(17-8-10-6-7-10)12-9-19-16(20-12)15(14)21-11-4-2-1-3-5-11/h1-5,10,12-18H,6-9H2/t12-,13-,14+,15-,16-/m1/s1
InChIKey	InChI	1.03	RHZAVNISDMVYNF-IBEHDNSVSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1[C@H](NCC2CC2)[C@H]3CO[C@H](O3)[C@@H]1Sc4ccccc4
SMILES	CACTVS	3.385	O[CH]1[CH](NCC2CC2)[CH]3CO[CH](O3)[CH]1Sc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)NCC4CC4)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)SC2C(C(C3COC2O3)NCC4CC4)O

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