BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3R

Number of entries in BioLiP:

Chemical formula:

C9 H14 Cl N3 O S

InChI:

InChI=1S/C9H14ClN3OS/c1-6-5-14-7(2)3-13(6)4-8-9(10)15-12-11-8/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1

InChIKey:

WFCPFRCXTJZDAM-RQJHMYQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@H]1CN([C@@H](CO1)C)Cc2c(snn2)Cl
OpenEye OEToolkits 3.1.0.0	CC1CN(C(CO1)C)Cc2c(snn2)Cl
ACDLabs 14.52	CC1COC(C)CN1Cc1nnsc1Cl
CACTVS 3.385	C[C@H]1CN(Cc2nnsc2Cl)[C@H](C)CO1
CACTVS 3.385	C[CH]1CN(Cc2nnsc2Cl)[CH](C)CO1

Name:

(2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine

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).