English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

8TK

Summary

Name:	4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile
Formula:	C21 H18 N6 O S
Formal charge:	0
Formula weight:	402.472 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H18N6OS/c1-12-10-29-17-8-15(13(2)26-20-16(9-22)19(23)24-11-25-20)18(21(28)27(12)17)14-6-4-3-5-7-14/h3-8,10-11,13H,1-2H3,(H3,23,24,25,26)/t13-/m0/s1
InChIKey	InChI	1.03	XLCBQUCCOPILIO-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4
SMILES	CACTVS	3.385	C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)[C@H](C)Nc4c(c(ncn4)N)C#N
SMILES	OpenEye OEToolkits	2.0.6	CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)C(C)Nc4c(c(ncn4)N)C#N

247947

PDB entries from 2026-01-21

PDB statistics

PDBj update info

Contact PDBj

numon