SEQ2FUN

BioLiP

PDB CCD ID: VIR
Number of entries in BioLiP: 6
Chemical formula: C28 H35 N3 O7
InChI: InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1
InChIKey: DAIKHDNSXMZDCU-FQTGFAPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C
CACTVS 3.341CC(C)[CH]1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n3
CACTVS 3.341CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)\C=C(C)\C=C\CNC(=O)\C=C\[C@H]1C)n3
OpenEye OEToolkits 1.5.0C[C@@H]1\C=C\C(=O)NC\C=C\C(=C\[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)\C
ACDLabs 10.04O=C2N1C(=CCC1)C(=O)OC(C(C=CC(=O)NCC=CC(=CC(O)CC(=O)Cc3nc2co3)C)C)C(C)C
Name:VIRGINIAMYCIN M1
ChEMBL: CHEMBL1236670
DrugBank: DB01669
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).