SEQ2FUN

BioLiP

PDB CCD ID: CCI
Number of entries in BioLiP: 0
Chemical formula: C38 H61 I N2 O17 S
InChI: InChI=1S/C38H61IN2O17S/c1-11-40-19-14-52-22(13-21(19)47-6)56-33-28(44)26(16(3)54-38(33)51-10)41-58-23-12-20(42)35(18(5)53-23)59-36(46)24-15(2)25(39)31(34(50-9)30(24)48-7)57-37-29(45)32(49-8)27(43)17(4)55-37/h16-23,26-29,32-33,35,37-38,40-45H,11-14H2,1-10H3/t16-,17+,18-,19+,20+,21+,22+,23+,26-,27+,28+,29-,32-,33-,35-,37+,38-/m1/s1
InChIKey: LLRIDSCDUGRTJE-MKLYLBDDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCNC1COC(CC1OC)OC2C(C(C(OC2OC)C)NOC3CC(C(C(O3)C)SC(=O)c4c(c(c(c(c4OC)OC)OC5C(C(C(C(O5)C)O)OC)O)I)C)O)O
OpenEye OEToolkits 1.7.6CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC)C)NO[C@H]3C[C@@H]([C@@H]([C@H](O3)C)SC(=O)c4c(c(c(c(c4OC)OC)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC)O)I)C)O)O
CACTVS 3.370CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H](C)O[C@H]2OC
CACTVS 3.370CCN[CH]1CO[CH](C[CH]1OC)O[CH]2[CH](O)[CH](NO[CH]3C[CH](O)[CH](SC(=O)c4c(C)c(I)c(O[CH]5O[CH](C)[CH](O)[CH](OC)[CH]5O)c(OC)c4OC)[CH](C)O3)[CH](C)O[CH]2OC
ACDLabs 10.04Ic2c(c(c(OC)c(OC)c2OC1OC(C)C(O)C(OC)C1O)C(=O)SC3C(O)CC(OC3C)ONC5C(O)C(OC4OCC(NCC)C(OC)C4)C(OC)OC5C)C
Name:CALICHEAMICIN GAMMA-1-OLIGOSACCHARIDE
ZINC: ZINC000263620709
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).