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BioLiP

PDB CCD ID: E1M
Number of entries in BioLiP: 2
Chemical formula: C23 H20 Cl2 N2 O3
InChI: InChI=1S/C23H20Cl2N2O3/c1-12(21-17(24)6-7-18(26)23(21)25)30-15-5-8-19-16(10-15)22(13-2-3-13)14(11-27-19)4-9-20(28)29/h4-13H,2-3,26H2,1H3,(H,28,29)/b9-4+/t12-/m0/s1
InChIKey: XJXAZWMUTUJRMD-KFRNIWOLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(C(C)Oc1cc2c(cc1)ncc(c2C3CC3)[C@H]=CC(O)=O)c(c(ccc4Cl)N)Cl
OpenEye OEToolkits 2.0.6C[C@@H](c1c(ccc(c1Cl)N)Cl)Oc2ccc3c(c2)c(c(cn3)/C=C/C(=O)O)C4CC4
OpenEye OEToolkits 2.0.6CC(c1c(ccc(c1Cl)N)Cl)Oc2ccc3c(c2)c(c(cn3)C=CC(=O)O)C4CC4
CACTVS 3.385C[CH](Oc1ccc2ncc(C=CC(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(N)c4Cl
CACTVS 3.385C[C@H](Oc1ccc2ncc(/C=C/C(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(N)c4Cl
Name:(2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
ChEMBL: CHEMBL5070042
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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