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BioLiP

PDB CCD ID: GJ7
Number of entries in BioLiP: 1
Chemical formula: C26 H26 N4 O4
InChI: InChI=1S/C26H26N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h3-13,17-18H,2,14-16H2,1H3,(H2,27,32)/t17-,18-/m0/s1
InChIKey: DQFJRLJIIQKNPY-ROUUACIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1C[CH]2C[CH]1CN2c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3
CACTVS 3.385CCC(=O)N1C[C@@H]2C[C@H]1CN2c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3
ACDLabs 12.01CCC(=O)N1C2CC(C1)N(C2)c5ccc(C(N)=O)c(Oc4ccc(Oc3ccccc3)cc4)n5
OpenEye OEToolkits 2.0.6CCC(=O)N1C[C@@H]2C[C@H]1CN2c3ccc(c(n3)Oc4ccc(cc4)Oc5ccccc5)C(=O)N
OpenEye OEToolkits 2.0.6CCC(=O)N1CC2CC1CN2c3ccc(c(n3)Oc4ccc(cc4)Oc5ccccc5)C(=O)N
Name:2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
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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