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BioLiP

PDB CCD ID: DRS
Number of entries in BioLiP: 4
Chemical formula: C19 H26 N2 O5
InChI: InChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(24)25)11-13-6-8-14(9-7-13)26-10-4-3-5-16(22)21-17/h6-9,12,15,17H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1
InChIKey: RRAAROKJUVKWAF-RDJZCZTQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)OCCCCC(=O)N1)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)C1C(=O)NC(Cc2ccc(cc2)OCCCCC(=O)N1)C(=O)O
CACTVS 3.341CC(C)[CH]1NC(=O)CCCCOc2ccc(C[CH](NC1=O)C(O)=O)cc2
ACDLabs 10.04O=C(O)C2NC(=O)C(NC(=O)CCCCOc1ccc(cc1)C2)C(C)C
CACTVS 3.341CC(C)[C@@H]1NC(=O)CCCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2
Name:(9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid
DrugBank: DB07679
ZINC: ZINC000016052655
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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