SEQ2FUN

BioLiP

PDB CCD ID: E6S
Number of entries in BioLiP: 3
Chemical formula: C29 H49 N3 O4
InChI: InChI=1S/C29H49N3O4/c1-21(2)25-15-12-14-24(18-25)19-30-20-29(35,36)26-17-22(3)13-10-8-6-7-9-11-16-27(33)32(5)23(4)28(34)31-26/h12,14-15,18,21-23,26,30,35-36H,6-11,13,16-17,19-20H2,1-5H3,(H,31,34)/t22-,23+,26+/m1/s1
InChIKey: PVWMLHVFMZYBAR-UMFSSWHCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cccc(CNCC(O)(O)[CH]2C[CH](C)CCCCCCCCC(=O)N(C)[CH](C)C(=O)N2)c1
ACDLabs 12.01C2(N(C(CCCCCCCCC(C)CC(C(O)(CNCc1cc(ccc1)C(C)C)O)NC2=O)=O)C)C
CACTVS 3.385CC(C)c1cccc(CNCC(O)(O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
OpenEye OEToolkits 2.0.6CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNCc2cccc(c2)C(C)C)(O)O)C)C
OpenEye OEToolkits 2.0.6C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)C(CNCc2cccc(c2)C(C)C)(O)O)C)C
Name:(3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
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).