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BioLiP

PDB CCD ID: TEY
Number of entries in BioLiP: 1
Chemical formula: C30 H48 N4 O3
InChI: InChI=1S/C30H48N4O3/c1-20(8-6-15-29(3,4)37)25-12-13-26-22(9-7-16-30(25,26)5)10-11-23-18-27(35)24(28(36)21(23)2)14-17-34-32-19-31-33-34/h10-11,19-20,24-28,35-37H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t20-,24+,25-,26+,27-,28-,30-/m1/s1
InChIKey: IFHRQILUGOUOIV-YVUZACRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](CCn4ncnn4)[CH](O)C3=C
CACTVS 3.370C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](CCn4ncnn4)[C@H](O)C3=C
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)CCn4ncnn4)O)C
OpenEye OEToolkits 1.7.6CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCn4ncnn4)O)C
ACDLabs 12.01n1cnnn1CCC4C(O)CC(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23)\C(=C)C4O
Name:
ChEMBL: CHEMBL2407821
ZINC: ZINC000096273217
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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