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Summary Geometry Related PDB entries

A1H7O

Summary

Name:	1-[2-[3-[(E)-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
Formula:	C27 H25 N5 O2
Formal charge:	0
Formula weight:	451.52 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[2-[3-[(~{E})-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H25N5O2/c1-2-26(33)31-16-22-23(17-31)32(21-10-12-28-13-11-21)27(30-22)20-5-3-4-18(14-20)6-9-25-29-15-24(34-25)19-7-8-19/h3-6,9-15,19H,2,7-8,16-17H2,1H3/b9-6+
InChIKey	InChI	1.06	DWPDTMOTWBPAEZ-RMKNXTFCSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(/C=C/c5oc(cn5)C6CC6)c4
SMILES	CACTVS	3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(C=Cc5oc(cn5)C6CC6)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)/C=C/c4ncc(o4)C5CC5)c6ccncc6)C1
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)C=Cc4ncc(o4)C5CC5)c6ccncc6)C1

248335

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