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Summary Geometry Related PDB entries

793

Summary

Name:	3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
Formula:	C17 H15 N3 O2
Formal charge:	0
Formula weight:	293.32 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
OpenEye OEToolkits	1.5.0	3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3C(=O)C(Nc1ccncc1)=C3NC(c2ccccc2)C
SMILES_CANONICAL	CACTVS	3.341	C[C@@H](NC1=C(Nc2ccncc2)C(=O)C1=O)c3ccccc3
SMILES	CACTVS	3.341	C[CH](NC1=C(Nc2ccncc2)C(=O)C1=O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H](c1ccccc1)NC2=C(C(=O)C2=O)Nc3ccncc3
SMILES	OpenEye OEToolkits	1.5.0	CC(c1ccccc1)NC2=C(C(=O)C2=O)Nc3ccncc3
InChI	InChI	1.03	InChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1
InChIKey	InChI	1.03	MCBPNFWHHNJTGN-LLVKDONJSA-N

219140

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