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BioLiP

PDB CCD ID: NWR
Number of entries in BioLiP: 2
Chemical formula: C30 H36 Cl N3 O3 S2
InChI: InChI=1S/C30H36ClN3O3S2/c31-26-11-9-22(10-12-26)18-27-30(37)34-15-3-4-25(19-34)29(36)32-14-1-2-16-38-20-23-5-7-24(8-6-23)21-39-17-13-28(35)33-27/h1-2,5-12,25,27H,3-4,13-21H2,(H,32,36)(H,33,35)/b2-1+/t25-,27-/m0/s1
InChIKey: PYZAWVLVOFYELK-DXKRRACBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(C[C@@H]2NC(=O)CCSCc3ccc(CSC/C=C/CNC(=O)[C@H]4CCC[N@@](C4)C2=O)cc3)cc1
CACTVS 3.385Clc1ccc(C[CH]2NC(=O)CCSCc3ccc(CSCC=CCNC(=O)[CH]4CCC[N](C4)C2=O)cc3)cc1
OpenEye OEToolkits 3.1.0.0c1cc2ccc1CSCCC(=O)NC(C(=O)N3CCCC(C3)C(=O)NCC=CCSC2)Cc4ccc(cc4)Cl
OpenEye OEToolkits 3.1.0.0c1cc2ccc1CSCCC(=O)N[C@H](C(=O)N3CCC[C@@H](C3)C(=O)NC/C=C/CSC2)Cc4ccc(cc4)Cl
Name:(8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione
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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