BioLiP

PDB

BioLiP

PDB CCD ID:

69Z

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N4 O S

InChI:

InChI=1S/C16H15ClN4OS/c1-10-18-9-14-21(10)19-15(23-14)16(22)20-8-2-3-13(20)11-4-6-12(17)7-5-11/h4-7,9,13H,2-3,8H2,1H3/t13-/m0/s1

InChIKey:

SAVNWXMDAMFANR-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1ncc2n1nc(s2)C(=O)N3CCCC3c4ccc(cc4)Cl
ACDLabs 12.01	c1(ccc(cc1)C2CCCN2C(c3sc4n(n3)c(C)nc4)=O)Cl
OpenEye OEToolkits 2.0.4	Cc1ncc2n1nc(s2)C(=O)N3CCC[C@H]3c4ccc(cc4)Cl
CACTVS 3.385	Cc1ncc2sc(nn12)C(=O)N3CCC[CH]3c4ccc(Cl)cc4
CACTVS 3.385	Cc1ncc2sc(nn12)C(=O)N3CCC[C@H]3c4ccc(Cl)cc4

Name:

[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone

ChEMBL:

CHEMBL3938208

ZINC:

ZINC000210697593

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).