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Summary Geometry Related PDB entries

69Z

Summary

Name:	[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
Formula:	C16 H15 Cl N4 O S
Formal charge:	0
Formula weight:	346.835 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
OpenEye OEToolkits	2.0.4	[(2~{S})-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)C2CCCN2C(c3sc4n(n3)c(C)nc4)=O)Cl
InChI	InChI	1.03	InChI=1S/C16H15ClN4OS/c1-10-18-9-14-21(10)19-15(23-14)16(22)20-8-2-3-13(20)11-4-6-12(17)7-5-11/h4-7,9,13H,2-3,8H2,1H3/t13-/m0/s1
InChIKey	InChI	1.03	SAVNWXMDAMFANR-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc2sc(nn12)C(=O)N3CCC[C@H]3c4ccc(Cl)cc4
SMILES	CACTVS	3.385	Cc1ncc2sc(nn12)C(=O)N3CCC[CH]3c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1ncc2n1nc(s2)C(=O)N3CCC[C@H]3c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.4	Cc1ncc2n1nc(s2)C(=O)N3CCCC3c4ccc(cc4)Cl

219140

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