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Summary Geometry Related PDB entries

MI5

Summary

Name:	N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C19 H22 N8 S
Formal charge:	0
Formula weight:	394.497 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(1-methyl-1H-pyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits	1.7.0	3-methyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n5sc(Nc2n4ncc(c1cn(nc1)C)c4nc(c2)C3CCCNC3)cc5C
SMILES_CANONICAL	CACTVS	3.370	Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[C@@H]5CCCNC5
SMILES	CACTVS	3.370	Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[CH]5CCCNC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)[C@@H]5CCCNC5
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)C5CCCNC5
InChI	InChI	1.03	InChI=1S/C19H22N8S/c1-12-6-18(28-25-12)24-17-7-16(13-4-3-5-20-8-13)23-19-15(10-22-27(17)19)14-9-21-26(2)11-14/h6-7,9-11,13,20,24H,3-5,8H2,1-2H3/t13-/m1/s1
InChIKey	InChI	1.03	GZPYWHILDNLCNY-CYBMUJFWSA-N

222624

數據於2024-07-17公開中

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