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BioLiP

PDB CCD ID: O5U
Number of entries in BioLiP: 4
Chemical formula: C28 H34 N2 O7
InChI: InChI=1S/C28H34N2O7/c29-13-5-1-2-8-24(31)30-22-15-17-6-3-4-7-20(17)21(22)14-18-9-11-23-27(26(18)28(34)35)36-16-19(37-23)10-12-25(32)33/h3-4,6-7,9,11,19,21-22H,1-2,5,8,10,12-16,29H2,(H,30,31)(H,32,33)(H,34,35)/t19-,21-,22+/m1/s1
InChIKey: JSZOFYHIMWWVMH-FCEUIQTBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3CC4NC(=O)CCCCCN
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O)NC(=O)CCCCCN
CACTVS 3.385NCCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
CACTVS 3.385NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@H](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=O)O)OC[C@H](O4)CCC(=O)O)NC(=O)CCCCCN
Name:(2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ZINC: ZINC000098209255
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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