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BioLiP

PDB CCD ID: XFA
Number of entries in BioLiP: 2
Chemical formula: C28 H31 Cl2 N5 O3
InChI: InChI=1S/C28H31Cl2N5O3/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36)
InChIKey: AOQCCSFIEWPXMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC)CC(N(N3Cc4c(C3)cccc4)C)=O
OpenEye OEToolkits 1.9.2CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl
CACTVS 3.385CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4
Name:2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
ChEMBL: CHEMBL3545569
ZINC: ZINC000199235011
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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