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BioLiP

PDB CCD ID: 1MQ
Number of entries in BioLiP: 1
Chemical formula: C28 H24 Cl2 F N O4
InChI: InChI=1S/C28H24Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h2-15,23-26H,16H2,1H3,(H,34,35)/b3-2+/t23-,24+,25-,26+/m1/s1
InChIKey: KFJHASQDDHBQDA-GYEZOCHYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C\C=C\[C@@H](N1[C@@H]([C@@H](O[C@@H](Cc2ccc(F)cc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(O)=O
OpenEye OEToolkits 1.7.6CC=CC(C(=O)O)N1C(C(OC(C1=O)Cc2ccc(cc2)F)c3ccc(cc3)Cl)c4ccc(cc4)Cl
ACDLabs 12.01Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(/C=C/C)C(=O)O)Cc4ccc(F)cc4
OpenEye OEToolkits 1.7.6C/C=C/[C@H](C(=O)O)N1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccc(cc2)F)c3ccc(cc3)Cl)c4ccc(cc4)Cl
CACTVS 3.370CC=C[CH](N1[CH]([CH](O[CH](Cc2ccc(F)cc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(O)=O
Name:(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
ZINC: ZINC000098207991
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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