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BioLiP

PDB CCD ID: I5T
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N2 O3
InChI: InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
InChIKey: SWEAYHBSAXRXDZ-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)N3CCC4(CC3)CC(=O)c5ccccc5O4
CACTVS 3.385O=C1CC2(CCN(CC2)C(=O)N[CH]3C[CH]3c4ccccc4)Oc5ccccc15
CACTVS 3.385O=C1CC2(CCN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4)Oc5ccccc15
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2CC2NC(=O)N3CCC4(CC3)CC(=O)c5ccccc5O4
Name:4-oxidanylidene-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
ChEMBL: CHEMBL496189
ZINC: ZINC000040952819
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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