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Summary Geometry Related PDB entries

M9S

Summary

Name:	5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole
Formula:	C26 H34 N4 S
Formal charge:	0
Formula weight:	434.64 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole
OpenEye OEToolkits	2.0.7	5-(1-pyrrolidin-1-ylcyclohexyl)-2-[1-[[(2~{S})-pyrrolidin-2-yl]methyl]indol-5-yl]-1,3-thiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(CCCC1)C2(CCCCC2)c6sc(c3cc5c(cc3)n(CC4CCCN4)cc5)nc6
InChI	InChI	1.03	InChI=1S/C26H34N4S/c1-2-11-26(12-3-1,30-14-4-5-15-30)24-18-28-25(31-24)21-8-9-23-20(17-21)10-16-29(23)19-22-7-6-13-27-22/h8-10,16-18,22,27H,1-7,11-15,19H2/t22-/m0/s1
InChIKey	InChI	1.03	QJVRHGDUROHLPF-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[C@@H]6CCCN6)ccc5c4
SMILES	CACTVS	3.385	C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[CH]6CCCN6)ccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(ccn2CC3CCCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6

222624

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