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BioLiP

PDB CCD ID: 3II
Number of entries in BioLiP: 2
Chemical formula: C32 H34 Cl2 N4 O5
InChI: InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)
InChIKey: TWOVSEVREOPZGM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc4ccc(Cl)cc4Cl)C3=O)c5ccccc5)c(OC)c1
OpenEye OEToolkits 1.7.0COc1ccc(c(c1)OC)C(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NCCc5ccc(cc5Cl)Cl
ACDLabs 11.02Clc1ccc(c(Cl)c1)CCNC(=O)CN3C(=O)C5(N(c2ccccc2)C3)CCN(C(=O)c4ccc(OC)cc4OC)CC5
Name:N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphenyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide
ZINC: ZINC000058638552
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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