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BioLiP

PDB CCD ID: FRA
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N3 O7
InChI: InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,16-,17+,21-/m1/s1
InChIKey: WBCOLMYVEBTZOA-OKRSVSQCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)Nc1ccc(cc1)N2C(=O)[CH]3C4CCC(CC4)(NC(=O)OCC(O)=O)[CH]3C2=O
ACDLabs 10.04O=C(O)COC(=O)NC12CCC(CC1)C3C(=O)N(C(=O)C23)c4ccc(NC(=O)C)cc4
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1)N2C(=O)C3C4CCC(C3C2=O)(CC4)NC(=O)OCC(=O)O
CACTVS 3.341CC(=O)Nc1ccc(cc1)N2C(=O)[C@@H]3C4CCC(CC4)(NC(=O)OCC(O)=O)[C@@H]3C2=O
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1)N2C(=O)[C@@H]3C4CCC([C@@H]3C2=O)(CC4)NC(=O)OCC(=O)O
Name:[4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID
DrugBank: DB07784
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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