5DX

5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid

Created:	2015-09-14
Last modified:	2016-09-14

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1 entries where 5DX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	34
Aromatic Bond Count	11

2D diagram of 5DX

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Chemical Component Summary
Name	5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(4-bromophenyl)pyrazole-3-carboxylic acid
Formula	C₁₃ H₁₂ Br N₃ O₄
Molecular Weight	354.156
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)(C(N)Cc2cc(C(=O)O)nn2c1ccc(Br)cc1)=O
SMILES	CACTVS	3.385	N[CH](Cc1cc(nn1c2ccc(Br)cc2)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1n2c(cc(n2)C(=O)O)CC(C(=O)O)N)Br
Canonical SMILES	CACTVS	3.385	N[C@H](Cc1cc(nn1c2ccc(Br)cc2)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1n2c(cc(n2)C(=O)O)C[C@H](C(=O)O)N)Br
InChI	InChI	1.03	InChI=1S/C13H12BrN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,6,10H,5,15H2,(H,18,19)(H,20,21)/t10-/m1/s1
InChIKey	InChI	1.03	KFJXVGGNUUTBNX-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
PubChem	121596319

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