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BioLiP

PDB CCD ID: QOR
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N4 O5
InChI: InChI=1S/C20H22N4O5/c25-16-3-1-2-12-13(16)8-14(20(27)28)18(12)24-19(26)15-9-22-17(10-21-15)23-11-4-6-29-7-5-11/h1-3,9-11,14,18,25H,4-8H2,(H,22,23)(H,24,26)(H,27,28)/t14-,18+/m1/s1
InChIKey: QXKJWZYTSHGWOC-KDOFPFPSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3cnc(NC4CCOCC4)cn3
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O
CACTVS 3.385OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cnc(NC4CCOCC4)cn3
ACDLabs 12.01O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ncc(nc1)NC1CCOCC1
Name:(1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-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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