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BioLiP

PDB CCD ID: TE2
Number of entries in BioLiP: 1
Chemical formula: C47 H61 N5 O3 S
InChI: InChI=1S/C47H61N5O3S/c1-46(2)38-18-9-11-20-40(38)51(5)42(46)29-25-35-16-15-17-36(26-30-43-47(3,4)39-19-10-12-21-41(39)52(43)6)45(35)50-33-14-8-7-13-32-49-44(53)31-24-34-22-27-37(28-23-34)56(48,54)55/h9-12,18-23,25,27-30,50H,7-8,13-17,24,26,31-33H2,1-6H3,(H,49,53)(H2,48,54,55)/b35-25-,42-29+,43-30-
InChIKey: KNDSETYOKYYUHZ-OLEWYFQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC\1(c2ccccc2N(/C1=C\CC3=C(/C(=C\C=C\4/C(c5ccccc5N4C)(C)C)/CCC3)NCCCCCCNC(=O)CCc6ccc(cc6)S(=O)(=O)N)C)C
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)CCC(=O)NCCCCCCNC=4/C(=C\C=C3\N(c2ccccc2C3(C)C)C)CCCC=4C\C=C6/N(c5ccccc5C6(C)C)C
CACTVS 3.370CN\1c2ccccc2C(C)(C)C\1=C/CC3=C(NCCCCCCNC(=O)CCc4ccc(cc4)[S](N)(=O)=O)C(\CCC3)=C/C=C\5N(C)c6ccccc6C\5(C)C
OpenEye OEToolkits 1.7.0CC1(c2ccccc2N(C1=CCC3=C(C(=CC=C4C(c5ccccc5N4C)(C)C)CCC3)NCCCCCCNC(=O)CCc6ccc(cc6)S(=O)(=O)N)C)C
CACTVS 3.370CN1c2ccccc2C(C)(C)C1=CCC3=C(NCCCCCCNC(=O)CCc4ccc(cc4)[S](N)(=O)=O)C(CCC3)=CC=C5N(C)c6ccccc6C5(C)C
Name:
ZINC: ZINC000150345602
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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