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BioLiP Library

PDB CCD ID: RTR
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 10.04O=C2N(Cc1ccc(C(=[N@H])N)cc1)CCN(C2)S(=O)(=O)c4sc3cc(Cl)ccc3c4
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2CCN(CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl)C(=N)N
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2CC[N@@](CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl)C(=N)N
CACTVS 3.341NC(=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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