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BioLiP

PDB CCD ID: 83G
Number of entries in BioLiP: 14
Chemical formula: C22 H22 N4 O4
InChI: InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKey: OKGPFTLYBPQBIX-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4
CACTVS 3.385COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[CH]3C)C(=O)c4ccccc4)c12
CACTVS 3.385COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c4ccccc4)c12
OpenEye OEToolkits 2.0.6CC1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4
ACDLabs 12.01C(N1CCN(CC1C)C(=O)c2ccccc2)(C(c3cnc4c3c(ccn4)OC)=O)=O
Name:1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
ChEMBL: CHEMBL337301
ZINC: ZINC000003649002
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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