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BioLiP

PDB CCD ID: 1ZV
Number of entries in BioLiP: 1
Chemical formula: C30 H50 N7 O5
InChI: InChI=1S/C30H49N7O5/c31-30(32)34-19-9-13-22-26(39)28(41)33-18-8-3-1-2-7-15-25(38)35-23(17-16-21-11-5-4-6-12-21)29(42)37-20-10-14-24(37)27(40)36-22/h4-6,11-12,22-25,28,33,35,38,41H,1-3,7-10,13-20H2,(H,36,40)(H4,31,32,34)/p+1/t22-,23+,24-,25+,28?/m0/s1
InChIKey: SNOALCJXRGNTNQ-VDKCFFHZSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1ccc(cc1)CC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)[C@H](NCCCCCCC[C@H](N2)O)O)CCCNC(=[NH2+])N
CACTVS 3.385NC(=[NH2+])NCCC[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](CCc3ccccc3)N[CH](O)CCCCCCCN[CH](O)C1=O
OpenEye OEToolkits 1.7.5c1ccc(cc1)CCC2C(=O)N3CCCC3C(=O)NC(C(=O)C(NCCCCCCCC(N2)O)O)CCCNC(=[NH2+])N
ACDLabs 12.01O=C1N3C(C(=O)NC(C(=O)C(O)NCCCCCCCC(O)NC1CCc2ccccc2)CCCNC(=[NH2+])\\N)CCC3
CACTVS 3.385NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCc3ccccc3)N[C@H](O)CCCCCCCN[C@H](O)C1=O
Name:amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium
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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