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BioLiP

PDB CCD ID: S0T
Number of entries in BioLiP: 1
Chemical formula: C24 H21 N3 O5
InChI: InChI=1S/C24H21N3O5/c28-20-8-4-7-17-18(20)13-19(23(30)31)21(17)27-22(29)14-9-11-16(12-10-14)26-24(32)25-15-5-2-1-3-6-15/h1-12,19,21,28H,13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t19-,21+/m0/s1
InChIKey: UCQXDGPOPJQAQB-PZJWPPBQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)NC3c4cccc(c4CC3C(=O)O)O
ACDLabs 12.01O=C(Nc1ccccc1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)N[C@@H]3c4cccc(c4C[C@@H]3C(=O)O)O
Name:(1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)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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