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BioLiP

PDB CCD ID: 208
Number of entries in BioLiP: 1
Chemical formula: C24 H23 Cl N2 O4
InChI: InChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKey: PAWOPJKHTZCKMT-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCO[C@@H](Cc1ccc2c(c1)ccn2Cc3c(oc(n3)c4ccccc4Cl)C)C(=O)O
ACDLabs 10.04O=C(O)C(OCC)Cc1cc2c(cc1)n(cc2)Cc3nc(oc3C)c4c(Cl)cccc4
CACTVS 3.341CCO[C@@H](Cc1ccc2n(Cc3nc(oc3C)c4ccccc4Cl)ccc2c1)C(O)=O
OpenEye OEToolkits 1.5.0CCOC(Cc1ccc2c(c1)ccn2Cc3c(oc(n3)c4ccccc4Cl)C)C(=O)O
CACTVS 3.341CCO[CH](Cc1ccc2n(Cc3nc(oc3C)c4ccccc4Cl)ccc2c1)C(O)=O
Name:(2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID
DrugBank: DB06908
ZINC: ZINC000003942732
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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