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Summary Geometry Related PDB entries

5DX

Summary

Name:	5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid
Formula:	C13 H12 Br N3 O4
Formal charge:	0
Formula weight:	354.156 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits	1.9.2	5-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(4-bromophenyl)pyrazole-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)(C(N)Cc2cc(C(=O)O)nn2c1ccc(Br)cc1)=O
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
SMILES_CANONICAL	CACTVS	3.385	N[C@H](Cc1cc(nn1c2ccc(Br)cc2)C(O)=O)C(O)=O
SMILES	CACTVS	3.385	N[CH](Cc1cc(nn1c2ccc(Br)cc2)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1n2c(cc(n2)C(=O)O)C[C@H](C(=O)O)N)Br
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1n2c(cc(n2)C(=O)O)CC(C(=O)O)N)Br

246905

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