BioLiP

PDB

BioLiP

PDB CCD ID:

RTR

Number of entries in BioLiP:

Chemical formula:

C20 H19 Cl N4 O3 S2

InChI:

InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)

InChIKey:

VXONTEUOQXFJJS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2N(Cc1ccc(C(=[N@H])N)cc1)CCN(C2)S(=O)(=O)c4sc3cc(Cl)ccc3c4
OpenEye OEToolkits 1.5.0	c1cc(ccc1CN2CCN(CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl)C(=N)N
OpenEye OEToolkits 1.5.0	c1cc(ccc1CN2CC[N@@](CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl)C(=N)N
CACTVS 3.341	NC(=N)c1ccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)cc1

Name:

4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE

ChEMBL:

CHEMBL48813

DrugBank:

DB08495

ZINC:

ZINC000002047636

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).