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BioLiP

PDB CCD ID: QN0
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N3 O5
InChI: InChI=1S/C21H23N3O5/c1-11(2)22-21(29)23-13-8-6-12(7-9-13)19(26)24-18-14-4-3-5-17(25)15(14)10-16(18)20(27)28/h3-9,11,16,18,25H,10H2,1-2H3,(H,24,26)(H,27,28)(H2,22,23,29)/t16-,18+/m0/s1
InChIKey: GNIIMSGFFQRDIB-FUHWJXTLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)NC(=O)Nc1ccc(cc1)C(=O)NC2c3cccc(c3CC2C(=O)O)O
CACTVS 3.385CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3c(O)cccc23)C(O)=O
CACTVS 3.385CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O)cccc23)C(O)=O
ACDLabs 12.01CC(C)NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
OpenEye OEToolkits 2.0.7CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2c3cccc(c3C[C@@H]2C(=O)O)O
Name:(1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
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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