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BioLiP

PDB CCD ID: S1F
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N2 O5
InChI: InChI=1S/C19H18N2O5/c1-26-19(25)20-13-8-6-11(7-9-13)17(22)21-16-14-5-3-2-4-12(14)10-15(16)18(23)24/h2-9,15-16H,10H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t15-,16+/m0/s1
InChIKey: QZUXMBWCGJKNAA-JKSUJKDBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3ccccc23)C(O)=O
ACDLabs 12.01O=C(OC)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O
CACTVS 3.385COC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7COC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2c3ccccc3C[C@@H]2C(=O)O
OpenEye OEToolkits 2.0.7COC(=O)Nc1ccc(cc1)C(=O)NC2c3ccccc3CC2C(=O)O
Name:(1S,2S)-1-{4-[(methoxycarbonyl)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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