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BioLiP Library

PDB CCD ID: 7LW
Number of entries in BioLiP: 1
Chemical formula: C37 H43 Cl2 N5 O6 S
InChI: InChI=1S/C37H43Cl2N5O6S/c1-43-17-5-16-40-27(18-24-8-12-29(13-9-24)51(2,49)50)21-34(45)42-32-15-11-26-6-3-4-7-33(26)44(37(32)48)23-35(46)41-28(22-36(43)47)19-25-10-14-30(38)31(39)20-25/h3-4,6-10,12-14,20,27-28,32,40H,5,11,15-19,21-23H2,1-2H3,(H,41,46)(H,42,45)/t27-,28+,32-/m0/s1
InChIKey: FBRYDBXOEZYXPV-NGKQEFFVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3N(C2=O)CC(=O)N[C@@H](CC1=O)Cc4ccc(c(c4)Cl)Cl)Cc5ccc(cc5)S(=O)(=O)C
CACTVS 3.385CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](CC1=O)Cc4ccc(Cl)c(Cl)c4)C2=O)Cc5ccc(cc5)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CN1CCCNC(CC(=O)NC2CCc3ccccc3N(C2=O)CC(=O)NC(CC1=O)Cc4ccc(c(c4)Cl)Cl)Cc5ccc(cc5)S(=O)(=O)C
CACTVS 3.385CN1CCCN[CH](CC(=O)N[CH]2CCc3ccccc3[N](CC(=O)N[CH](CC1=O)Cc4ccc(Cl)c(Cl)c4)C2=O)Cc5ccc(cc5)[S](C)(=O)=O
Name:(5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone
ChEMBL: CHEMBL5282122
ZINC: ZINC000584905363
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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