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BioLiP

PDB CCD ID: 2SS
Number of entries in BioLiP: 4
Chemical formula: C29 H34 N2 O7
InChI: InChI=1S/C29H34N2O7/c1-2-14-31(16-20-8-3-4-9-23(20)28(34)30-15-19-6-5-7-19)17-21-10-12-24-27(26(21)29(35)36)37-18-22(38-24)11-13-25(32)33/h2-4,8-10,12,19,22H,1,5-7,11,13-18H2,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
InChIKey: RSUHSHHLBHNUAK-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
CACTVS 3.385OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCC4)c2C(O)=O
CACTVS 3.385OC(=O)CC[CH]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCC4)c2C(O)=O
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
ACDLabs 12.01O=C(NCC1CCC1)c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
Name:(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ZINC: ZINC000098208263
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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