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Summary Geometry Related PDB entries

A1APG

Summary

Name:	6-{1-[([1,1'-biphenyl]-4-yl)carbamoyl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
Formula:	C25 H24 N8 O2
Formal charge:	0
Formula weight:	468.51 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{1-[([1,1'-biphenyl]-4-yl)carbamoyl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
OpenEye OEToolkits	2.0.7	3-[(1-methylpyrazol-4-yl)amino]-6-[1-[(4-phenylphenyl)carbamoyl]azetidin-3-yl]pyrazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(Nc2ncc(nc2C(N)=O)C2CN(C2)C(=O)Nc2ccc(cc2)c2ccccc2)cn1
InChI	InChI	1.06	InChI=1S/C25H24N8O2/c1-32-15-20(11-28-32)29-24-22(23(26)34)31-21(12-27-24)18-13-33(14-18)25(35)30-19-9-7-17(8-10-19)16-5-3-2-4-6-16/h2-12,15,18H,13-14H2,1H3,(H2,26,34)(H,27,29)(H,30,35)
InChIKey	InChI	1.06	YCWQJPOTEMLNJY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(Nc2ncc(nc2C(N)=O)C3CN(C3)C(=O)Nc4ccc(cc4)c5ccccc5)cn1
SMILES	CACTVS	3.385	Cn1cc(Nc2ncc(nc2C(N)=O)C3CN(C3)C(=O)Nc4ccc(cc4)c5ccccc5)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)Nc2c(nc(cn2)C3CN(C3)C(=O)Nc4ccc(cc4)c5ccccc5)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)Nc2c(nc(cn2)C3CN(C3)C(=O)Nc4ccc(cc4)c5ccccc5)C(=O)N

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