BioLiP

PDB

BioLiP

PDB CCD ID:

A1EAG

Number of entries in BioLiP:

Chemical formula:

C16 H23 N3 O3 S

InChI:

InChI=1S/C16H23N3O3S/c20-12-1-5-18(10-12)15-17-9-13(23-15)14(21)19-6-2-16(11-19)3-7-22-8-4-16/h9,12,20H,1-8,10-11H2/t12-/m0/s1

InChIKey:

PDHLSHPRWHXZMR-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(CCOCC4)C3
CACTVS 3.385	O[C@H]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(CCOCC4)C3
OpenEye OEToolkits 2.0.7	c1c(sc(n1)N2CCC(C2)O)C(=O)N3CCC4(C3)CCOCC4
OpenEye OEToolkits 2.0.7	c1c(sc(n1)N2CC[C@@H](C2)O)C(=O)N3CCC4(C3)CCOCC4

Name:

8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).