SEQ2FUN

BioLiP

PDB CCD ID: TEX
Number of entries in BioLiP: 35
Chemical formula: C27 H39 N3 O2
InChI: InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/m0/s1
InChIKey: KISDGNGREAJPQR-OICBGKIFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)C1C(=O)NC(Cc2c[nH]c3c2c(ccc3C(C)(CCC=C(C)C)C=C)N1C)CO
CACTVS 3.385CC(C)[CH]1N(C)c2ccc(c3[nH]cc(C[CH](CO)NC1=O)c23)[C](C)(CCC=C(C)C)C=C
CACTVS 3.385CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)[C@](C)(CCC=C(C)C)C=C
OpenEye OEToolkits 2.0.4CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2c(ccc3[C@](C)(CCC=C(C)C)C=C)N1C)CO
ACDLabs 12.01c1cc(c3c2c1N(C)C(C(=O)NC(Cc2cn3)CO)C(C)C)C(C)([C@H]=C)CC\C=C(/C)C
Name:(2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one;
Teleocidin A 1
ChEMBL: CHEMBL5172923
ZINC: ZINC000031333229
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).