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BioLiP

PDB CCD ID: VHU
Number of entries in BioLiP: 4
Chemical formula: C29 H28 N4 O5
InChI: InChI=1S/C29H28N4O5/c1-18(34)33-10-4-6-20(17-33)28(36)31-11-13-32(14-12-31)29(37)25-15-19-5-2-8-22(26(19)38-25)21-7-3-9-23-24(21)16-30-27(23)35/h2-3,5,7-9,15-16,20H,4,6,10-14,17H2,1H3/t20-/m0/s1
InChIKey: WEKQAAWIQMMXNF-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCCC(C1)C(=O)N2CCN(CC2)C(=O)c3cc4cccc(c4o3)c5cccc6c5C=NC6=O
ACDLabs 12.01CC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)C(=O)c1cc2cccc(c2o1)c1cccc2C(=O)N=Cc21
CACTVS 3.385CC(=O)N1CCC[CH](C1)C(=O)N2CCN(CC2)C(=O)c3oc4c(cccc4c5cccc6C(=O)N=Cc56)c3
OpenEye OEToolkits 2.0.7CC(=O)N1CCC[C@@H](C1)C(=O)N2CCN(CC2)C(=O)c3cc4cccc(c4o3)c5cccc6c5C=NC6=O
CACTVS 3.385CC(=O)N1CCC[C@@H](C1)C(=O)N2CCN(CC2)C(=O)c3oc4c(cccc4c5cccc6C(=O)N=Cc56)c3
Name:(4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one
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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