SEQ2FUN

BioLiP

PDB CCD ID: A1EGF
Number of entries in BioLiP: 1
Chemical formula: C26 H36 N2 O5 S3
InChI: InChI=1S/C26H36N2O5S3/c1-6-16(3)18-10-8-7-9-15(2)11-12-19(29)26(5,32)20(34)13-21-28-25(4,24(31)36-21)23-27-17(14-35-23)22(30)33-18/h6-9,13,17-19,24,28-29,31-32H,10-12,14H2,1-5H3/b8-7+,15-9+,16-6+,21-13+/t17-,18+,19+,24-,25-,26+/m0/s1
InChIKey: RITQYQYLYIIHGJ-HDCKUQMISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C\C=C(C)\[C@H]1C/C=C/C=C(\C)CC[C@@H](O)[C@@](C)(O)C(=S)\C=C2/N[C@](C)([C@@H](O)S2)C3=N[C@@H](CS3)C(=O)O1
OpenEye OEToolkits 2.0.7CC=C(C)C1CC=CC=C(CCC(C(C(=S)C=C2NC(C(S2)O)(C3=NC(CS3)C(=O)O1)C)(C)O)O)C
OpenEye OEToolkits 2.0.7C/C=C(\C)/[C@H]1CC=C/C=C(/CC[C@H]([C@@](C(=S)/C=C/2\N[C@]([C@H](S2)O)(C3=N[C@@H](CS3)C(=O)O1)C)(C)O)O)\C
CACTVS 3.385CC=C(C)[CH]1CC=CC=C(C)CC[CH](O)[C](C)(O)C(=S)C=C2N[C](C)([CH](O)S2)C3=N[CH](CS3)C(=O)O1
Name:forazoline C
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).