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Summary Geometry Related PDB entries

JMW

Summary

Name:	3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol
Formula:	C20 H19 Cl N4 O S
Formal charge:	0
Formula weight:	398.909 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H19ClN4OS/c21-14-1-4-19-18(9-14)23-20(27-19)25-7-5-24(6-8-25)12-13-11-22-17-3-2-15(26)10-16(13)17/h1-4,9-11,22,26H,5-8,12H2
InChIKey	InChI	1.03	HPPQAIGIZOCWPQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1
SMILES	CACTVS	3.385	Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(ccc5s4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(ccc5s4)Cl

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