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BioLiP

PDB CCD ID: MZA
Number of entries in BioLiP: 1
Chemical formula: C23 H21 Cl F N3 O3 S
InChI: InChI=1S/C23H21ClFN3O3S/c24-17-4-1-15-12-18(5-2-14(15)11-17)32(30,31)27-20-8-10-28(23(20)29)21-6-3-16-13-26-9-7-19(16)22(21)25/h1-6,11-12,20,26-27H,7-10,13H2/t20-/m0/s1
InChIKey: BJOZEZZETKKCMQ-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Fc1c2CCNCc2ccc1N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
OpenEye OEToolkits 1.6.1c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC3CCN(C3=O)c4ccc5c(c4F)CCNC5
OpenEye OEToolkits 1.6.1c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN(C3=O)c4ccc5c(c4F)CCNC5
CACTVS 3.352Fc1c2CCNCc2ccc1N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
Name:6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE
ChEMBL: CHEMBL1615104
ZINC: ZINC000064746623
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).
  • 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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