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Summary Geometry Related PDB entries

2WH

Summary

Name:	1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea
Formula:	C22 H24 N6 O2 S
Formal charge:	0
Formula weight:	436.53 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea
OpenEye OEToolkits	1.7.6	1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCc1ncn(c1)CCC)Nc2nc3ccc(cc3s2)c4cc(OC)cnc4
InChI	InChI	1.03	InChI=1S/C22H24N6O2S/c1-3-8-28-13-17(25-14-28)6-7-24-21(29)27-22-26-19-5-4-15(10-20(19)31-22)16-9-18(30-2)12-23-11-16/h4-5,9-14H,3,6-8H2,1-2H3,(H2,24,26,27,29)
InChIKey	InChI	1.03	VYPWROGLWNYKDD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCn1cnc(CCNC(=O)Nc2sc3cc(ccc3n2)c4cncc(OC)c4)c1
SMILES	CACTVS	3.385	CCCn1cnc(CCNC(=O)Nc2sc3cc(ccc3n2)c4cncc(OC)c4)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCn1cc(nc1)CCNC(=O)Nc2nc3ccc(cc3s2)c4cc(cnc4)OC
SMILES	OpenEye OEToolkits	1.7.6	CCCn1cc(nc1)CCNC(=O)Nc2nc3ccc(cc3s2)c4cc(cnc4)OC

227111

PDB entries from 2024-11-06

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