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BioLiP

PDB CCD ID: 4QS
Number of entries in BioLiP: 1
Chemical formula: C30 H42 N2 O9
InChI: InChI=1S/C30H42N2O9/c1-15-12-20-26(35)23(19(5)25(34)28(20)40-8)32-29(36)16(2)10-9-11-21(38-6)27(41-30(31)37)18(4)14-17(3)24(33)22(13-15)39-7/h9-11,14-15,17,21-22,24,27,33H,12-13H2,1-8H3,(H2,31,37)(H,32,36)/b11-9+,16-10?,18-14+/t15-,17-,21+,22+,24-,27-/m1/s1
InChIKey: CWRDTPRXLNGSCO-ZFBKRPMSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C(OC)=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(OC)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 1.9.2CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)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)OC)C)C)OC)OC(=O)N)C)C)O)OC
CACTVS 3.385CO[C@H]1C[C@H](C)CC2=C(OC)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
Name:[(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-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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