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BioLiP

PDB CCD ID: LZH
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl F N4 O4 S
InChI: InChI=1S/C23H22ClFN4O4S/c24-20-7-6-19(34-20)23(33)26-14-9-16(13-30)28(11-14)12-21(31)27-18-5-4-15(10-17(18)25)29-8-2-1-3-22(29)32/h1-8,10,14,16,30H,9,11-13H2,(H,26,33)(H,27,31)/t14-,16+/m1/s1
InChIKey: FMLMGXAAZAZCMG-ZBFHGGJFSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC3CC(N(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)CO)c4sc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@]3C[C@@H](C[C@H]3CO)NC(=O)c4ccc(s4)Cl
CACTVS 3.341OC[C@@H]1C[C@H](CN1CC(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)NC(=O)c4sc(Cl)cc4
CACTVS 3.341OC[CH]1C[CH](CN1CC(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)NC(=O)c4sc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CC(CC3CO)NC(=O)c4ccc(s4)Cl
Name:5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLUORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-HYDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE
ChEMBL: CHEMBL550102
ZINC: ZINC000038994596
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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