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Summary Geometry Related PDB entries

VJG

Summary

Name:	{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid
Formula:	C15 H16 N4 O3
Formal charge:	0
Formula weight:	300.313 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid
OpenEye OEToolkits	2.0.7	2-[(1~{S},2~{R})-2-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylcyclopentyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)c2nnnn2)C(C3CCCC3CC(O)=O)=O
InChI	InChI	1.03	InChI=1S/C15H16N4O3/c20-13(21)8-11-2-1-3-12(11)14(22)9-4-6-10(7-5-9)15-16-18-19-17-15/h4-7,11-12H,1-3,8H2,(H,20,21)(H,16,17,18,19)/t11-,12+/m0/s1
InChIKey	InChI	1.03	IOEUDWHXQXYIDQ-NWDGAFQWSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3
SMILES	CACTVS	3.385	OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[nH]nnn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2[nH]nnn2)C(=O)[C@@H]3CCC[C@H]3CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2[nH]nnn2)C(=O)C3CCCC3CC(=O)O

222415

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