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BioLiP

PDB CCD ID: LK5
Number of entries in BioLiP: 1
Chemical formula: C17 H27 N O4
InChI: InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1
InChIKey: WRBRCIHZCYLBFW-KYEXWDHISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCOC1CCCC2C1=C(NC2C(CC)C=O)C(=O)O
ACDLabs 10.04O=CC(C2NC(=C1C(OCCCC)CCCC12)C(=O)O)CC
OpenEye OEToolkits 1.5.0CCCCO[C@@H]1CCC[C@@H]2C1=C(N[C@@H]2[C@@H](CC)C=O)C(=O)O
CACTVS 3.341CCCCO[CH]1CCC[CH]2[CH](NC(=C12)C(O)=O)[CH](CC)C=O
CACTVS 3.341CCCCO[C@@H]1CCC[C@H]2[C@H](NC(=C12)C(O)=O)[C@@H](CC)C=O
Name:(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID
DrugBank: DB08109
ZINC: ZINC000100036343
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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