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BioLiP Library

PDB CCD ID: 8TO
Number of entries in BioLiP: 1
Chemical formula: C33 H50 N4 O8
InChI: InChI=1S/C33H54N4O8/c1-18-15-23-27(35-13-14-37(6)7)29(39)22(5)26(30(23)40)36-32(41)19(2)11-10-12-24(43-8)31(45-33(34)42)21(4)17-20(3)28(38)25(16-18)44-9/h10-11,18,20,22-28,31,35,38H,2,4,12-17H2,1,3,5-9H3,(H2,34,42)(H,36,41)/b11-10+/t18-,20-,22?,23+,24+,25+,26+,27-,28-,31-/m1/s1
InChIKey: NAWYKMWGHQGJBF-GXLGEIDKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[CH]1C[CH](C)CC2=C(NCCN(C)C)C(=O)C(=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O)C
OpenEye OEToolkits 1.7.6C[C@H]1C[C@@H]([C@@H]([C@@H](C=C([C@H]([C@H](C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)NCCN(C)C)C)C)OC)OC(=O)N)C)C)O)OC
CACTVS 3.370CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C(=C(NC(=O)C(=C\C=C\[C@H](OC)[C@H](OC(N)=O)C(=C/[C@@H](C)[C@H]1O)/C)\C)C2=O)C
OpenEye OEToolkits 1.7.6CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)NCCN(C)C)C)C)OC)OC(=O)N)C)C)O)OC
ACDLabs 12.01O=C1C(NCCN(C)C)=C2C(=O)C(=C1C)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C
Name:(4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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