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Summary Geometry Related PDB entries

A1AKI

Summary

Name:	(3R)-3-(4-bromophenyl)-3-[(1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid
Formula:	C17 H15 Br N4 O3
Formal charge:	0
Formula weight:	403.23 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-(4-bromophenyl)-3-[(1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid
OpenEye OEToolkits	2.0.7	(3~{S})-3-(4-bromophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)carbonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ccnc2c1cnn2C
InChI	InChI	1.06	InChI=1S/C17H15BrN4O3/c1-22-16-13(9-20-22)12(6-7-19-16)17(25)21-14(8-15(23)24)10-2-4-11(18)5-3-10/h2-7,9,14H,8H2,1H3,(H,21,25)(H,23,24)/t14-/m1/s1
InChIKey	InChI	1.06	HNXRGQKHEKNAON-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2c(ccnc12)C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3
SMILES	CACTVS	3.385	Cn1ncc2c(ccnc12)C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2c(cn1)c(ccn2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2c(cn1)c(ccn2)C(=O)NC(CC(=O)O)c3ccc(cc3)Br

221371

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