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BioLiP

PDB CCD ID: QQI
Number of entries in BioLiP: 1
Chemical formula: C20 H20 N4 O5
InChI: InChI=1S/C20H20N4O5/c25-15-3-1-2-12-13(15)8-14(19(27)28)17(12)24-18(26)10-4-7-16(21-9-10)23-20(29)22-11-5-6-11/h1-4,7,9,11,14,17,25H,5-6,8H2,(H,24,26)(H,27,28)(H2,21,22,23,29)/t14-,17+/m1/s1
InChIKey: GOCJXWMVGSTUHD-PBHICJAKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NC(=O)NC4CC4)C(=O)O
ACDLabs 12.01O=C(Nc1ccc(cn1)C(=O)NC1c2cccc(O)c2CC1C(=O)O)NC1CC1
CACTVS 3.385OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(nc3)NC(=O)NC4CC4)C(=O)O
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3
Name:(1R,2R)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-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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