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BioLiP Library

PDB CCD ID: 7D6
Number of entries in BioLiP: 2
Chemical formula: C18 H17 N3 O2
InChI: InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
InChIKey: OZPFIJIOIVJZMN-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CNC(=O)c1ccc2cc(ccc2c1)[C@]3(CCn4c3cnc4)O
CACTVS 3.385CNC(=O)c1ccc2cc(ccc2c1)[C]3(O)CCn4cncc34
ACDLabs 12.01c2c1c(ccc(C(NC)=O)c1)cc(c2)C4(CCn3c4cnc3)O
OpenEye OEToolkits 2.0.4CNC(=O)c1ccc2cc(ccc2c1)C3(CCn4c3cnc4)O
CACTVS 3.385CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(O)CCn4cncc34
Name:(S)-orteronel;
6-[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide
ChEMBL: CHEMBL1921976
DrugBank: DB12066
ZINC: ZINC000003943521
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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