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Summary Geometry Related PDB entries

D74

Summary

Name:	(1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol
Formula:	C12 H17 N O2
Formal charge:	0
Formula weight:	207.269 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol
OpenEye OEToolkits	2.0.6	(1~{R},2~{S},3~{R},4~{R})-3-azanyl-4-(3-methylphenyl)cyclopentane-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(C1C(C(C(C1)O)O)N)cc(cc2)C
InChI	InChI	1.03	InChI=1S/C12H17NO2/c1-7-3-2-4-8(5-7)9-6-10(14)12(15)11(9)13/h2-5,9-12,14-15H,6,13H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKey	InChI	1.03	XKVIKQNAZKXWES-DDHJBXDOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(c1)[C@H]2C[C@@H](O)[C@@H](O)[C@@H]2N
SMILES	CACTVS	3.385	Cc1cccc(c1)[CH]2C[CH](O)[CH](O)[CH]2N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cccc(c1)[C@H]2C[C@H]([C@H]([C@@H]2N)O)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1)C2CC(C(C2N)O)O

222624

數據於2024-07-17公開中

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