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

JN5

Summary

Name:	(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
Formula:	C20 H16 N6 S
Formal charge:	0
Formula weight:	372.446 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
OpenEye OEToolkits	1.5.0	2-(1,3-benzothiazol-2-yl)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]ethanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#CC(c1nc2ccccc2s1)c3nc(ncc3)NCCc4cccnc4
SMILES_CANONICAL	CACTVS	3.341	N#C[C@@H](c1sc2ccccc2n1)c3ccnc(NCCc4cccnc4)n3
SMILES	CACTVS	3.341	N#C[CH](c1sc2ccccc2n1)c3ccnc(NCCc4cccnc4)n3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cccnc4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cccnc4
InChI	InChI	1.03	InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1
InChIKey	InChI	1.03	RCYPVQCPYKNSTG-OAHLLOKOSA-N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon