BioLiP

PDB

BioLiP

PDB CCD ID:

Q9A

Number of entries in BioLiP:

Chemical formula:

C12 H16 N8 O2 S2

InChI:

InChI=1S/C12H16N8O2S2/c1-6(21)13-9-16-17-11(23-9)15-8-3-4-20(5-8)12-19-18-10(24-12)14-7(2)22/h8H,3-5H2,1-2H3,(H,15,17)(H,13,16,21)(H,14,18,22)/t8-/m0/s1

InChIKey:

YVDVVIJXVARLFM-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn3)nn1
CACTVS 3.385	CC(=O)Nc1sc(N[C@H]2CCN(C2)c3sc(NC(C)=O)nn3)nn1
OpenEye OEToolkits 2.0.7	CC(=O)Nc1nnc(s1)N[C@H]2CCN(C2)c3nnc(s3)NC(=O)C
ACDLabs 12.01	C2C(CN(c1nnc(NC(C)=O)s1)C2)Nc3nnc(NC(C)=O)s3
OpenEye OEToolkits 2.0.7	CC(=O)Nc1nnc(s1)NC2CCN(C2)c3nnc(s3)NC(=O)C

Name:

N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

ChEMBL:

CHEMBL3770033

ZINC:

ZINC000653715031

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).