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BioLiP

PDB CCD ID: 39X
Number of entries in BioLiP: 2
Chemical formula: C21 H16 F N3 O3
InChI: InChI=1S/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
InChIKey: NKMPZFCFXCJBEY-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)C(=O)NC(Cc3[nH]c4cc(ccc4n3)F)C(=O)O
ACDLabs 12.01O=C(O)C(NC(=O)c2cc1ccccc1cc2)Cc4nc3ccc(F)cc3n4
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)C(=O)N[C@H](Cc3[nH]c4cc(ccc4n3)F)C(=O)O
CACTVS 3.385OC(=O)[C@@H](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3ccc4ccccc4c3
Name:3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine
ChEMBL: CHEMBL3322219
ZINC: ZINC000038224839
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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