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BioLiP

PDB CCD ID: 3UZ
Number of entries in BioLiP: 2
Chemical formula: C23 H22 Cl N O4
InChI: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/t22-/m0/s1
InChIKey: KWLVWJPJKJMCSH-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(ccc1OCC#C)CCNC(=O)[C@H](c2ccc(cc2)Cl)OCC#C
CACTVS 3.385COc1cc(CCNC(=O)[CH](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C
CACTVS 3.385COc1cc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C
OpenEye OEToolkits 1.9.2COc1cc(ccc1OCC#C)CCNC(=O)C(c2ccc(cc2)Cl)OCC#C
ACDLabs 12.01Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2
Name:(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide;
Mandipropamid
ZINC: ZINC000029126748
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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