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BioLiP

PDB CCD ID: 59C
Number of entries in BioLiP: 1
Chemical formula: C32 H45 N3 O8
InChI: InChI=1S/C32H45N3O8/c1-9-13-34-26-22-14-17(2)15-24(42-8)27(36)19(4)16-20(5)30(43-32(33)40)23(41-7)12-10-11-18(3)31(39)35-25(29(22)38)21(6)28(26)37/h9-12,16-17,19,23-24,27,30,34,36H,1,13-15H2,2-8H3,(H2,33,40)(H,35,39)/b12-10+,18-11?,20-16+/t17-,19-,23+,24+,27-,30-/m1/s1
InChIKey: BMVOZLNYIKNSKD-NQDHHPOCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@H]1C[C@H](C)CC2=C(NCC=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 1.9.2CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)NCC=C)C)C)OC)OC(=O)N)C)C)O)OC
OpenEye OEToolkits 1.9.2C[C@H]1C[C@@H]([C@@H]([C@@H](C=C([C@H]([C@H](/C=C/C=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)NCC=C)C)C)OC)OC(=O)N)C)C)O)OC
ACDLabs 12.01O=C1C(NC/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
CACTVS 3.385CO[CH]1C[CH](C)CC2=C(NCC=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
Name:[(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-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).
  • 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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