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Summary Geometry Related PDB entries

7KA

Summary

Name:	4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
Formula:	C19 H16 N8 O
Formal charge:	0
Formula weight:	372.383 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H16N8O/c1-12(24-17-14(10-20)16(21)22-11-23-17)18-25-26-9-5-8-15(26)19(28)27(18)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,21,22,23,24)/t12-/m0/s1
InChIKey	InChI	1.03	MDMKWYWCJZMADI-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4
SMILES	CACTVS	3.385	C[CH](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H](C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)C#N
SMILES	OpenEye OEToolkits	2.0.6	CC(C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)C#N

219140

PDB entries from 2024-05-01

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