BioLiP

PDB

BioLiP

PDB CCD ID:

JOD

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O3

InChI:

InChI=1S/C9H13NO3/c11-8-10-6-1-3-9(12,4-2-6)7(10)5-13-8/h6-7,12H,1-5H2/t6-,7-,9-/m0/s1

InChIKey:

MSUGLWGWBLRILS-ZKWXMUAHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1CC2(CCC1N3C2COC3=O)O
OpenEye OEToolkits 2.0.6	C1CC2(CCC1N3[C@H]2COC3=O)O
CACTVS 3.385	OC12CCC(CC1)N3[CH]2COC3=O
ACDLabs 12.01	C2C1C3(O)CCC(N1C(O2)=O)CC3
CACTVS 3.385	OC12CCC(CC1)N3[C@H]2COC3=O

Name:

(5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one

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).