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BioLiP

PDB CCD ID: RY6
Number of entries in BioLiP: 2
Chemical formula: C18 H17 N3 O5
InChI: InChI=1S/C18H17N3O5/c19-18(26)20-10-6-4-9(5-7-10)16(23)21-15-11-2-1-3-14(22)12(11)8-13(15)17(24)25/h1-7,13,15,22H,8H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-,15+/m0/s1
InChIKey: UYUBQOHPPHHZPI-DZGCQCFKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
CACTVS 3.385NC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O)cccc23)C(O)=O
CACTVS 3.385NC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3c(O)cccc23)C(O)=O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O)N)C(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)NC(=O)N)C(=O)O
Name:(1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-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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