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BioLiP

PDB CCD ID: S2R
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N2 O4
InChI: InChI=1S/C21H20N2O4/c24-19(12-5-6-12)22-15-9-7-13(8-10-15)20(25)23-18-16-4-2-1-3-14(16)11-17(18)21(26)27/h1-4,7-10,12,17-18H,5-6,11H2,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m1/s1
InChIKey: YTJWUPQJUKAHJM-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O
CACTVS 3.385OC(=O)[CH]1Cc2ccccc2[CH]1NC(=O)c3ccc(NC(=O)C4CC4)cc3
CACTVS 3.385OC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c3ccc(NC(=O)C4CC4)cc3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O
ACDLabs 12.01O=C(Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O)C1CC1
Name:(1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]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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