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Summary Geometry Related PDB entries

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Summary

Name:	4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide
Formula:	C20 H19 N9 O
Formal charge:	0
Formula weight:	401.425 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H19N9O/c1-28-18(20(7-8-20)13-5-3-2-4-6-13)26-17(27-28)14-10-23-16(21)15(25-14)12-9-24-29(11-12)19(22)30/h2-6,9-11H,7-8H2,1H3,(H2,21,23)(H2,22,30)
InChIKey	InChI	1.03	FIICMSQLNYXQBM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5cnn(c5)C(N)=O
SMILES	CACTVS	3.385	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5cnn(c5)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	Cn1c(nc(n1)c2cnc(c(n2)c3cnn(c3)C(=O)N)N)C4(CC4)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.5	Cn1c(nc(n1)c2cnc(c(n2)c3cnn(c3)C(=O)N)N)C4(CC4)c5ccccc5

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