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Summary Geometry Related PDB entries

WHB

Summary

Name:	(1R,2S,5S)-3-[(thiophen-3-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
Formula:	C12 H13 N O3 S
Formal charge:	0
Formula weight:	251.302 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S,5S)-3-[(thiophen-3-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
OpenEye OEToolkits	2.0.7	(1~{S},2~{R},5~{R})-3-(2-thiophen-3-ylethanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1ccsc1)N1CC2CC2C1C(=O)O
InChI	InChI	1.06	InChI=1S/C12H13NO3S/c14-10(3-7-1-2-17-6-7)13-5-8-4-9(8)11(13)12(15)16/h1-2,6,8-9,11H,3-5H2,(H,15,16)/t8-,9+,11-/m1/s1
InChIKey	InChI	1.06	IEIVODVUCQZQDX-WCABBAIRSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)Cc3cscc3
SMILES	CACTVS	3.385	OC(=O)[CH]1[CH]2C[CH]2CN1C(=O)Cc3cscc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cscc1CC(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cscc1CC(=O)N2CC3CC3C2C(=O)O

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