SEQ2FUN

BioLiP

PDB CCD ID: A1C9N
Number of entries in BioLiP: 0
Chemical formula: C52 H85 B N4 O17
InChI: InChI=1S/C52H85BN4O17/c1-15-37-52(10)44(73-49(62)74-52)32(6)57(13)26-28(2)24-50(8,63)43(71-47-41(59)36(56(11)12)23-29(3)67-47)30(4)42(31(5)46(60)69-37)70-39-25-51(9,65-14)45(33(7)68-39)72-48(61)55-22-21-54-38(58)20-19-34-17-16-18-35-27-66-53(64)40(34)35/h16-18,28-33,36-37,39,41-45,47,59,63-64H,15,19-27H2,1-14H3,(H,54,58)(H,55,61)/t28-,29-,30+,31-,32-,33+,36-,37-,39+,41-,42+,43-,44-,45+,47+,50-,51-,52-/m1/s1
InChIKey: IWVXIFHFFPYMEG-JOHCKVAGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)CCc3cccc4COB(O)c34)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H]([C@H]5O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]6OC(=O)O[C@]16C
OpenEye OEToolkits 3.1.0.0B1(c2c(cccc2CCC(=O)NCCNC(=O)OC3C(OC(CC3(C)OC)OC4C(C(C(CC(CN(C(C5C(C(OC(=O)C4C)CC)(OC(=O)O5)C)C)C)C)(C)O)OC6C(C(CC(O6)C)N(C)C)O)C)C)CO1)O
OpenEye OEToolkits 3.1.0.0B1(c2c(cccc2CCC(=O)NCCNC(=O)O[C@H]3[C@@H](O[C@H](C[C@@]3(C)OC)O[C@H]4[C@@H]([C@H]([C@](C[C@H](CN([C@@H]([C@@H]5[C@@]([C@H](OC(=O)[C@@H]4C)CC)(OC(=O)O5)C)C)C)C)(C)O)O[C@H]6[C@@H]([C@@H](C[C@H](O6)C)N(C)C)O)C)C)CO1)O
ACDLabs 14.52OB1OCc2cccc(CCC(=O)NCCNC(=O)OC3C(C)OC(CC3(C)OC)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)OC4C(C)N(C)CC(C)CC(C)(O)C(OC4OC(C)CC(N(C)C)C4O)C3C)c12
CACTVS 3.385CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](OC(=O)NCCNC(=O)CCc3cccc4COB(O)c34)[CH](C)O2)[CH](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)N(C)C)[C](C)(O)C[CH](C)CN(C)[CH](C)[CH]6OC(=O)O[C]16C
Name:AZI-BB2
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).