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Summary Geometry Related PDB entries

A1E2N

Summary

Name:	Sivopixant
Synonyms:	(2~{S})-3-[3-[(4-chlorophenyl)methyl]-2,6-bis(oxidanylidene)-4-[(4-pyridin-2-yloxyphenyl)amino]-1,3,5-triazin-1-yl]-2-methyl-propanoic acid
Formula:	C25 H22 Cl N5 O5
Formal charge:	0
Formula weight:	507.926 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-3-[3-[(4-chlorophenyl)methyl]-2,6-bis(oxidanylidene)-4-[(4-pyridin-2-yloxyphenyl)amino]-1,3,5-triazin-1-yl]-2-methyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H22ClN5O5/c1-16(22(32)33)14-31-24(34)29-23(30(25(31)35)15-17-5-7-18(26)8-6-17)28-19-9-11-20(12-10-19)36-21-4-2-3-13-27-21/h2-13,16H,14-15H2,1H3,(H,32,33)(H,28,29,34)/t16-/m0/s1
InChIKey	InChI	1.06	SKZQFKBIJUXXCG-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CN1C(=O)N=C(Nc2ccc(Oc3ccccn3)cc2)N(Cc4ccc(Cl)cc4)C1=O)C(O)=O
SMILES	CACTVS	3.385	C[CH](CN1C(=O)N=C(Nc2ccc(Oc3ccccn3)cc2)N(Cc4ccc(Cl)cc4)C1=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](CN1C(=O)N=C(N(C1=O)Cc2ccc(cc2)Cl)Nc3ccc(cc3)Oc4ccccn4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(CN1C(=O)N=C(N(C1=O)Cc2ccc(cc2)Cl)Nc3ccc(cc3)Oc4ccccn4)C(=O)O

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