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Summary Geometry Related PDB entries

FIZ

Summary

Name:	2-[(3S,4R)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one
Formula:	C22 H25 Cl2 N5 O2
Formal charge:	0
Formula weight:	462.372 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[(3~{S},4~{R})-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H25Cl2N5O2/c1-13-19(25)22(12-31-13)7-10-28(11-8-22)21-26-29-9-6-15(18(29)20(30)27(21)2)14-4-3-5-16(23)17(14)24/h3-6,9,13,19H,7-8,10-12,25H2,1-2H3/t13-,19-/m0/s1
InChIKey	InChI	1.03	CRDRKYXRTQUBHK-DJJJIMSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1OCC2(CCN(CC2)C3=Nn4ccc(c5cccc(Cl)c5Cl)c4C(=O)N3C)[C@H]1N
SMILES	CACTVS	3.385	C[CH]1OCC2(CCN(CC2)C3=Nn4ccc(c5cccc(Cl)c5Cl)c4C(=O)N3C)[CH]1N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1[C@@H](C2(CCN(CC2)C3=Nn4ccc(c4C(=O)N3C)c5cccc(c5Cl)Cl)CO1)N
SMILES	OpenEye OEToolkits	2.0.7	CC1C(C2(CCN(CC2)C3=Nn4ccc(c4C(=O)N3C)c5cccc(c5Cl)Cl)CO1)N

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