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Summary Geometry Related PDB entries

G3B

Summary

Name:	2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofuran-5-yl)-1,3,4-oxadiazole
Formula:	C18 H14 N2 O3 S
Formal charge:	0
Formula weight:	338.38 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofuran-5-yl)-1,3,4-oxadiazole
OpenEye OEToolkits	1.5.0	2-methyl-5-[3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran-5-yl]-1,3,4-oxadiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(c4ccc(c1c2cc(ccc2oc1)c3nnc(o3)C)cc4)C
SMILES_CANONICAL	CACTVS	3.341	Cc1oc(nn1)c2ccc3occ(c4ccc(cc4)[S@](C)=O)c3c2
SMILES	CACTVS	3.341	Cc1oc(nn1)c2ccc3occ(c4ccc(cc4)[S](C)=O)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)[S@@](=O)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)S(=O)C
InChI	InChI	1.03	InChI=1S/C18H14N2O3S/c1-11-19-20-18(23-11)13-5-8-17-15(9-13)16(10-22-17)12-3-6-14(7-4-12)24(2)21/h3-10H,1-2H3/t24-/m0/s1
InChIKey	InChI	1.03	RCKYSTKYIVULEK-DEOSSOPVSA-N

219869

PDB entries from 2024-05-15

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