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BioLiP

PDB CCD ID: XBR
Number of entries in BioLiP: 2
Chemical formula: C20 H19 Cl N2 O2
InChI: InChI=1S/C20H19ClN2O2/c21-14-7-5-13(6-8-14)20-19-16(9-11-23(20)12-10-18(24)25)15-3-1-2-4-17(15)22-19/h1-8,20,22H,9-12H2,(H,24,25)/t20-/m1/s1
InChIKey: LVUWGHOKMIGPFO-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)CCC(=O)O)c4ccc(cc4)Cl
CACTVS 3.385OC(=O)CCN1CCc2c([nH]c3ccccc23)[CH]1c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)C(N(CC3)CCC(=O)O)c4ccc(cc4)Cl
CACTVS 3.385OC(=O)CCN1CCc2c([nH]c3ccccc23)[C@H]1c4ccc(Cl)cc4
Name:3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid
ZINC: ZINC000263620721
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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