SEQ2FUN

BioLiP

PDB CCD ID: A1IM9
Number of entries in BioLiP: 2
Chemical formula: C27 H37 N O6 S
InChI: InChI=1S/C27H37NO6S/c1-4-5-6-12-25(30)28-27(32)24-16-20(3)15-23-18-35-17-22(33-23)11-8-10-21(29)14-19(2)9-7-13-26(31)34-24/h4-7,9,12-13,15,22-24,27,32H,8,10-11,14,16-18H2,1-3H3,(H,28,30)/b5-4+,12-6-,13-7+,19-9-,20-15+/t22-,23+,24-,27-/m0/s1
InChIKey: AYYLWQFSMNQBEY-JBPAPXCVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2CSC[CH](CCCC(=O)CC(=CC=CC(=O)O1)C)O2)C
OpenEye OEToolkits 2.0.7CC=CC=CC(=O)NC(C1CC(=CC2CSCC(O2)CCCC(=O)CC(=CC=CC(=O)O1)C)C)O
OpenEye OEToolkits 2.0.7C/C=C/C=C\C(=O)N[C@H]([C@@H]1C/C(=C/[C@@H]2CSC[C@@H](O2)CCCC(=O)C/C(=C\C=C\C(=O)O1)/C)/C)O
CACTVS 3.385C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1C/C(=C/[C@@H]2CSC[C@H](CCCC(=O)C\C(=C/C=C/C(=O)O1)C)O2)C
Name:(2Z,4E)-N-[(S)-[(1R,2E,5S,8E,10Z,17S)-3,11-dimethyl-7,13-bis(oxidanylidene)-6,21-dioxa-19-thiabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl]-oxidanyl-methyl]hexa-2,4-dienamide
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).