SEQ2FUN

BioLiP

PDB CCD ID: A1ITU
Number of entries in BioLiP: 1
Chemical formula: C36 H47 N3 O4
InChI: InChI=1S/C36H47N3O4/c1-5-19-39-20-8-6-7-12-26-13-9-14-27(21-26)22-32(38-34(41)28-15-10-16-29(23-28)35(39)42)33(40)25-37-36(2,3)30-17-11-18-31(24-30)43-4/h9-11,13-18,21,23-24,32-33,37,40H,5-8,12,19-20,22,25H2,1-4H3,(H,38,41)/t32-,33+/m0/s1
InChIKey: PYBIHWRQNXYDCA-JHOUSYSJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN1CCCCCc2cccc(C[CH](NC(=O)c3cccc(c3)C1=O)[CH](O)CNC(C)(C)c4cccc(OC)c4)c2
OpenEye OEToolkits 2.0.7CCCN1CCCCCc2cccc(c2)C[C@H](NC(=O)c3cccc(c3)C1=O)[C@@H](CNC(C)(C)c4cccc(c4)OC)O
OpenEye OEToolkits 2.0.7CCCN1CCCCCc2cccc(c2)CC(NC(=O)c3cccc(c3)C1=O)C(CNC(C)(C)c4cccc(c4)OC)O
CACTVS 3.385CCCN1CCCCCc2cccc(C[C@H](NC(=O)c3cccc(c3)C1=O)[C@H](O)CNC(C)(C)c4cccc(OC)c4)c2
Name:(4S)-4-[(1R)-2-[2-(3-methoxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]-16-propyl-3,16-diazatricyclo[16.3.1.1^{6,10}]tricosa-1(21),6,8,10(23),18(22),19-hexaene-2,17-dione
ChEMBL: CHEMBL5410627
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).