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Summary Geometry Related PDB entries

879

Summary

Name:	6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine
Formula:	C26 H20 Cl N5 O
Formal charge:	0
Formula weight:	453.923 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.6.1	6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.352	Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Oc5cncnc5)cc4)n1
SMILES	CACTVS	3.352	Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Oc5cncnc5)cc4)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)c2ccc(n2Cc3cccc(n3)N)c4ccc(cc4)Oc5cncnc5)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)c2ccc(n2Cc3cccc(n3)N)c4ccc(cc4)Oc5cncnc5)Cl
InChI	InChI	1.03	InChI=1S/C26H20ClN5O/c27-23-6-2-1-5-22(23)25-13-12-24(32(25)16-19-4-3-7-26(28)31-19)18-8-10-20(11-9-18)33-21-14-29-17-30-15-21/h1-15,17H,16H2,(H2,28,31)
InChIKey	InChI	1.03	MNZJYJDKCYJKMU-UHFFFAOYSA-N

224931

건을2024-09-11부터공개중

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