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BioLiP

PDB CCD ID: 7LT
Number of entries in BioLiP: 1
Chemical formula: C44 H49 Cl2 N5 O4
InChI: InChI=1S/C44H49Cl2N5O4/c1-50-23-7-22-47-36(25-31-13-18-35(45)19-14-31)27-41(52)49-39-21-17-33-10-5-6-11-40(33)51(44(39)55)29-42(53)48-37(28-43(50)54)26-32-15-20-38(46)34(24-32)16-12-30-8-3-2-4-9-30/h2-6,8-11,13-15,18-20,24,36-37,39,47H,7,12,16-17,21-23,25-29H2,1H3,(H,48,53)(H,49,52)/t36-,37+,39-/m0/s1
InChIKey: OWZLWLCCVAZXNM-UIJXAYEMSA-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)CCc5ccccc5)Cl)Cc6ccc(cc6)Cl
CACTVS 3.385CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](CC1=O)Cc4ccc(Cl)c(CCc5ccccc5)c4)C2=O)Cc6ccc(Cl)cc6
OpenEye OEToolkits 2.0.6CN1CCCNC(CC(=O)NC2CCc3ccccc3N(C2=O)CC(=O)NC(CC1=O)Cc4ccc(c(c4)CCc5ccccc5)Cl)Cc6ccc(cc6)Cl
CACTVS 3.385CN1CCCN[CH](CC(=O)N[CH]2CCc3ccccc3[N](CC(=O)N[CH](CC1=O)Cc4ccc(Cl)c(CCc5ccccc5)c4)C2=O)Cc6ccc(Cl)cc6
Name:(5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone
ChEMBL: CHEMBL5282328
ZINC: ZINC000584905422
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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