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BioLiP

PDB CCD ID: D7B
Number of entries in BioLiP: 1
Chemical formula: C26 H31 N3 O2
InChI: InChI=1S/C26H31N3O2/c1-18(31)29-24-9-8-21(19-10-12-27-13-11-19)14-25(24)28(16-26(29)20-6-7-20)15-22-4-2-3-5-23(22)17-30/h2-5,8-10,14,20,26-27,30H,6-7,11-13,15-17H2,1H3/t26-/m1/s1
InChIKey: ARWMKZDWGIOCEU-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO)C5=CCNCC5
OpenEye OEToolkits 2.0.6CC(=O)N1c2ccc(cc2N(C[C@@H]1C3CC3)Cc4ccccc4CO)C5=CCNCC5
CACTVS 3.385CC(=O)N1[CH](CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC5
CACTVS 3.385CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC5
Name:(S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone
ChEMBL: CHEMBL4218735
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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