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Summary Geometry Related PDB entries

S25

Summary

Name:	N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
Formula:	C20 H23 N7 O2 S
Formal charge:	0
Formula weight:	425.507 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
OpenEye OEToolkits	1.7.2	N-(2-azanylethyl)-5-[2-[(4-morpholin-4-ylpyridin-2-yl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCN)c4cc(c1sc(nc1)Nc3nccc(N2CCOCC2)c3)cnc4
InChI	InChI	1.03	InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)
InChIKey	InChI	1.03	TWDABHIMTXVQHI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	NCCNC(=O)c1cncc(c1)c2sc(Nc3cc(ccn3)N4CCOCC4)nc2
SMILES	CACTVS	3.370	NCCNC(=O)c1cncc(c1)c2sc(Nc3cc(ccn3)N4CCOCC4)nc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cnc(cc1N2CCOCC2)Nc3ncc(s3)c4cc(cnc4)C(=O)NCCN
SMILES	OpenEye OEToolkits	1.7.2	c1cnc(cc1N2CCOCC2)Nc3ncc(s3)c4cc(cnc4)C(=O)NCCN

222415

数据于2024-07-10公开中

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