SEQ2FUN

BioLiP

PDB CCD ID: A1AHA
Number of entries in BioLiP: 11
Chemical formula: C33 H40 N6 O10
InChI: InChI=1S/C33H40N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h6-10,12,15,20-21,25,27,40,43,49H,4-5,11,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/t15-,20-,21+,25+,27-,33-/m0/s1
InChIKey: ZFRUGHBQNDDFAE-MWLBPRBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCNC(=O)[C@H]1[C@@H]([C@]2(c3cccc(c3NC2=O)-c4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)NC(=O)C(=O)[C@@H](C)CC)O)O
CACTVS 3.385CCCNC(=O)[CH]1NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C]4(O)[CH]1O)NC(=O)C(=O)[CH](C)CC
CACTVS 3.385CCCNC(=O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H]1O)NC(=O)C(=O)[C@@H](C)CC
OpenEye OEToolkits 2.0.7CCCNC(=O)C1C(C2(c3cccc(c3NC2=O)-c4cc(ccc4O)CC(C(=O)NC(C(=O)N1)CC(=O)N)NC(=O)C(=O)C(C)CC)O)O
Name:TMC-95B
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).