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BioLiP

PDB CCD ID: 0XH
Number of entries in BioLiP: 1
Chemical formula: C16 H12 Cl2 F N3 O2
InChI: InChI=1S/C16H12Cl2FN3O2/c17-10-2-1-3-11(18)14(10)16(24)21-8-4-5-20-13(6-8)22-15(23)9-7-12(9)19/h1-6,9,12H,7H2,(H2,20,21,22,23,24)/t9-,12+/m0/s1
InChIKey: RBNYBLHXBHWSCZ-JOYOIKCWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3F)Cl
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)[C@H]3C[C@H]3F)Cl
CACTVS 3.370F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2
ACDLabs 12.01O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3F
CACTVS 3.370F[CH]1C[CH]1C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2
Name:2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
ChEMBL: CHEMBL2387127
ZINC: ZINC000095920667
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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