English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

3TP

Summary

Name:	(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE
Formula:	C17 H22 N4 O4 S
Formal charge:	0
Formula weight:	378.446 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine
OpenEye OEToolkits	1.5.0	(2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-yl-butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1CCCC1)C(N)C(c2nc(no2)c3ccc(cc3)S(=O)(=O)C)C
SMILES_CANONICAL	CACTVS	3.341	C[C@@H]([C@H](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)=O
SMILES	CACTVS	3.341	C[CH]([CH](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H](c1nc(no1)c2ccc(cc2)S(=O)(=O)C)[C@@H](C(=O)N3CCCC3)N
SMILES	OpenEye OEToolkits	1.5.0	CC(c1nc(no1)c2ccc(cc2)S(=O)(=O)C)C(C(=O)N3CCCC3)N
InChI	InChI	1.03	InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1
InChIKey	InChI	1.03	SQCDMTZMCHZYGO-FZMZJTMJSA-N

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon