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BioLiP

PDB CCD ID: ME1
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Cl N3 O3 S
InChI: InChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
InChIKey: UCKHUNHXYMAFQM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Clc1sc(cc1)C(=O)NCCNC(=O)c2ccc(cc2)N3C=CC=CC3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2)Cl)N3C=CC=CC3=O
ACDLabs 10.04O=C(NCCNC(=O)c2ccc(N1C=CC=CC1=O)cc2)c3sc(Cl)cc3
Name:5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE
ChEMBL: CHEMBL232566
DrugBank: DB08173
ZINC: ZINC000003948690
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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