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BioLiP

PDB CCD ID: L8G
Number of entries in BioLiP: 4
Chemical formula: C23 H31 N5 O3 S2
InChI: InChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-15(7-4-5-10-32)11-18(29)24-12-16-8-6-9-17(25-16)21-28-23(3,13-33-21)22(31)27-19/h4,6-9,14-15,19,32H,5,10-13H2,1-3H3,(H,24,29)(H,26,30)(H,27,31)/b7-4+/t15-,19+,23+/m1/s1
InChIKey: PFXMQZVRILDSDW-XUFAZQDHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C1C(=O)NC(CC(=O)NCc2cccc(n2)C3=NC(CS3)(C(=O)N1)C)C=CCCS
CACTVS 3.385CC(C)[CH]1NC(=O)[C]2(C)CSC(=N2)c3cccc(CNC(=O)C[CH](NC1=O)C=CCCS)n3
CACTVS 3.385CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c3cccc(CNC(=O)C[C@H](NC1=O)\C=C\CCS)n3
OpenEye OEToolkits 1.7.6CC(C)[C@H]1C(=O)N[C@@H](CC(=O)NCc2cccc(n2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS
ACDLabs 12.01O=C1NC(C(=O)NC(/C=C/CCS)CC(=O)NCc3nc(C2=NC1(C)CS2)ccc3)C(C)C
Name:(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione
ChEMBL: CHEMBL3593413
ZINC: ZINC000230838923
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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