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BioLiP Library

PDB CCD ID: 6L0
Number of entries in BioLiP: 3
Chemical formula: C27 H46 N6 O9
InChI: InChI=1S/C27H46N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h1,7,40-42H,2-6,8-21H2,(H,28,34)(H,29,35)(H,30,36)/b7-1+
InChIKey: SHTNNSLDUIEFSM-LREOWRDNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ON1CCCCCNC(=O)CCC(=O)N(O)CC=CCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
CACTVS 3.385ON1CCCCCNC(=O)CCC(=O)N(O)C\C=C\CCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
OpenEye OEToolkits 2.0.4C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC=CCCNC(=O)CCC(=O)N(CC1)O)O)O
OpenEye OEToolkits 2.0.4C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(C/C=C/CCNC(=O)CCC(=O)N(CC1)O)O)O
ACDLabs 12.01C1CC(NCCCCCN(C(CCC(=O)NCCC=CCN(C(CCC(=O)NCCCCCN(C1=O)O)=O)O)=O)O)=O
Name:(8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone
ZINC: ZINC000584904849
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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