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BioLiP

PDB CCD ID: QR0
Number of entries in BioLiP: 1
Chemical formula: C20 H18 N4 O4
InChI: InChI=1S/C20H18N4O4/c25-17-3-1-2-14-15(17)10-16(20(27)28)18(14)22-19(26)12-4-6-13(7-5-12)23-24-9-8-21-11-24/h1-9,11,16,18,23,25H,10H2,(H,22,26)(H,27,28)/t16-,18+/m0/s1
InChIKey: YYYJOMDAFKUPDC-FUHWJXTLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(Nn4ccnc4)cc3
CACTVS 3.385OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(Nn4ccnc4)cc3
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nn4ccnc4)C(=O)O
ACDLabs 12.01O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc(Nn2ccnc2)cc1
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)Nn4ccnc4)C(=O)O
Name:(1S,2S)-4-hydroxy-1-{4-[(1H-imidazol-1-yl)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)(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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