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Summary Geometry Related PDB entries

756

Summary

Name:	[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl](2-methyl-1-benzofuran-5-yl)methanone
Synonyms:	2-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
Formula:	C22 H21 N3 O2
Formal charge:	0
Formula weight:	359.421 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl](2-methyl-1-benzofuran-5-yl)methanone
OpenEye OEToolkits	2.0.4	[(3~{S})-3-(1~{H}-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc2oc(cc2c1)C)N3CC(CCC3)c4nc5c(n4)cccc5
InChI	InChI	1.03	InChI=1S/C22H21N3O2/c1-14-11-17-12-15(8-9-20(17)27-14)22(26)25-10-4-5-16(13-25)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-9,11-12,16H,4-5,10,13H2,1H3,(H,23,24)/t16-/m0/s1
InChIKey	InChI	1.03	PWUXNVBUFJIXEG-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1oc2ccc(cc2c1)C(=O)N3CCC[C@@H](C3)c4[nH]c5ccccc5n4
SMILES	CACTVS	3.385	Cc1oc2ccc(cc2c1)C(=O)N3CCC[CH](C3)c4[nH]c5ccccc5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1cc2cc(ccc2o1)C(=O)N3CCC[C@@H](C3)c4[nH]c5ccccc5n4
SMILES	OpenEye OEToolkits	2.0.4	Cc1cc2cc(ccc2o1)C(=O)N3CCCC(C3)c4[nH]c5ccccc5n4

227344

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