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BioLiP

PDB CCD ID: QLU
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N3 O4
InChI: InChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m1/s1
InChIKey: FYBAGYYARXHEJD-ZBFHGGJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3cc4c(nc3)NCCC4)C(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3cc4c(nc3)NCCC4)C(=O)O
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3cnc4NCCCc4c3
CACTVS 3.385OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cnc4NCCCc4c3
ACDLabs 12.01O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
Name:(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-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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