SEQ2FUN

BioLiP

PDB CCD ID: SCM
Number of entries in BioLiP: 8
Chemical formula: C14 H24 N2 O7
InChI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
InChIKey: UNFWWIHTNXNPBV-WXKVUWSESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O
OpenEye OEToolkits 1.5.0CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O
OpenEye OEToolkits 1.5.0C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O
CACTVS 3.341CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)CC3=O)O[CH]2[CH]1O
ACDLabs 10.04O=C1C2(OC3C(NC)C(O)C(NC)C(O)C3OC2OC(C1)C)O
Name:SPECTINOMYCIN;
ACTINOSPECTACIN;
ESPECTINOMICINA;
CHX-3101
ChEMBL: CHEMBL1167
DrugBank: DB00919
ZINC: ZINC000053006806
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).