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BioLiP

PDB CCD ID: 550
Number of entries in BioLiP: 1
Chemical formula: C24 H24 N2 O5
InChI: InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1
InChIKey: HJWMYFBKJRVWJY-YKSBVNFPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCc3cc(C)nc4ccccc34)cc2
CACTVS 3.341COC(=O)[C]1(C[CH]1C(=O)NO)Cc2ccc(OCc3cc(C)nc4ccccc34)cc2
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2n1)COc3ccc(cc3)C[C@@]4(C[C@@H]4C(=O)NO)C(=O)OC
ACDLabs 10.04O=C(NO)C1CC1(C(=O)OC)Cc4ccc(OCc2c3ccccc3nc(c2)C)cc4
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2n1)COc3ccc(cc3)CC4(CC4C(=O)NO)C(=O)OC
Name:methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate
ChEMBL: CHEMBL410462
DrugBank: DB07147
ZINC: ZINC000029135377
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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