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BioLiP

PDB CCD ID: RZR
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N3 O4
InChI: InChI=1S/C19H19N3O4/c1-20-19(26)21-13-8-6-11(7-9-13)17(23)22-16-14-5-3-2-4-12(14)10-15(16)18(24)25/h2-9,15-16H,10H2,1H3,(H,22,23)(H,24,25)(H2,20,21,26)/t15-,16-/m0/s1
InChIKey: BAKOSBATOMEZBB-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7CNC(=O)Nc1ccc(cc1)C(=O)NC2c3ccccc3CC2C(=O)O
OpenEye OEToolkits 2.0.7CNC(=O)Nc1ccc(cc1)C(=O)N[C@H]2c3ccccc3C[C@@H]2C(=O)O
CACTVS 3.385CNC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2[C@H](Cc3ccccc23)C(O)=O
ACDLabs 12.01CNC(=O)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O
Name:(1R,2S)-1-[4-(methylcarbamamido)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)(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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