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BioLiP

PDB CCD ID: FKP
Number of entries in BioLiP: 7
Chemical formula: C30 H50 N2 O7
InChI: InChI=1S/C30H50N2O7/c1-8-27(4)19-21(34)30(37)28(5)20(33)12-13-26(2,3)24(28)23(36)25(29(30,6)39-27)38-22(35)11-9-10-14-32-17-15-31(7)16-18-32/h8,20,23-25,33,36-37H,1,9-19H2,2-7H3/t20-,23-,24-,25-,27-,28-,29+,30-/m0/s1
InChIKey: UNNWBVSRDSMIDQ-QAMJDCALSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C3CC(OC4(C(OC(=O)CCCCN1CCN(C)CC1)C(O)C2C(CCC(O)C2(C)C34O)(C)C)C)(\C=C)C
OpenEye OEToolkits 1.5.0CC1(CC[C@@H]([C@]2([C@H]1[C@@H]([C@@H]([C@@]3([C@@]2(C(=O)C[C@](O3)(C)C=C)O)C)OC(=O)CCCCN4CCN(CC4)C)O)C)O)C
CACTVS 3.341CN1CCN(CCCCC(=O)O[C@H]2[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]4(O)C(=O)C[C@@](C)(O[C@]24C)C=C)CC1
OpenEye OEToolkits 1.5.0CC1(CCC(C2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)OC(=O)CCCCN4CCN(CC4)C)O)C)O)C
CACTVS 3.341CN1CCN(CCCCC(=O)O[CH]2[CH](O)[CH]3C(C)(C)CC[CH](O)[C]3(C)[C]4(O)C(=O)C[C](C)(O[C]24C)C=C)CC1
Name:METHYLPIPERAZINOFORSKOLIN
ZINC: ZINC000058631693
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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