SEQ2FUN

BioLiP

PDB CCD ID: V0A
Number of entries in BioLiP: 8
Chemical formula: C22 H27 N O5
InChI: InChI=1S/C22H27NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10-11,13,15,18,20,24H,9H2,1-5H3/b8-6+,12-10+,19-16+/t13-,15+,18-,20-,22-/m1/s1
InChIKey: MHIKRZGCDBIVFG-IVGQTCGHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C2CC=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=O)C=NC3=O)O)C)C
ACDLabs 12.01C2(C)C1CC=C(C(O1)(C)OC2C(C)[C@H]=C(C)[C@H]=[C@H]/C(O)=C3/C(C=NC3=O)=O)C
CACTVS 3.385C[CH](C=C(C)C=CC(O)=C1C(=O)C=NC1=O)[CH]2O[C]3(C)O[CH](CC=C3C)[CH]2C
CACTVS 3.385C[C@H](/C=C(C)/C=C/C(O)=C1/C(=O)C=NC1=O)[C@H]2O[C@@]3(C)O[C@H](CC=C3C)[C@@H]2C
OpenEye OEToolkits 2.0.7C[C@H]1[C@H]2CC=C([C@](O2)(O[C@@H]1[C@H](C)/C=C(\C)/C=C/C(=C\3/C(=O)C=NC3=O)/O)C)C
Name:(3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione;
Tirandamycin 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).