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BioLiP

PDB CCD ID: U8D
Number of entries in BioLiP: 4
Chemical formula: C22 H27 N2 O5 P
InChI: InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
InChIKey: OPWQYOUZRHDKBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCc1n(Cc2ccccc2)c3ccc(OCCC[P](O)(O)=O)cc3c1CC(N)=O
OpenEye OEToolkits 1.7.2CCc1c(c2cc(ccc2n1Cc3ccccc3)OCCCP(=O)(O)O)CC(=O)N
ACDLabs 12.01O=P(O)(O)CCCOc1cc2c(cc1)n(c(c2CC(=O)N)CC)Cc3ccccc3
Name:(3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5-yl]oxy}propyl)phosphonic acid
ChEMBL: CHEMBL146186
ZINC: ZINC000001543374
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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