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BioLiP

PDB CCD ID: JJI
Number of entries in BioLiP: 4
Chemical formula: C24 H20 N8 O7 S5
InChI: InChI=1S/C24H20N8O7S5/c1-10-22-28-13(6-40-22)19(33)25-11(2)23-29-15(7-41-23)21(35)27-16(24-30-14(8-42-24)20(34)26-10)9-43-44-18-4-3-12(31(36)37)5-17(18)32(38)39/h3-8,10-11,16H,9H2,1-2H3,(H,25,33)(H,26,34)(H,27,35)/t10-,11-,16-/m0/s1
InChIKey: MMEXOHZELNPTHF-MMPTUQATSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1c2nc(cs2)C(=O)NC(c3nc(cs3)C(=O)NC(c4nc(cs4)C(=O)N1)CSSc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C
CACTVS 3.385C[C@@H]1NC(=O)c2csc(n2)[C@H](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)NC(=O)c4csc(n4)[C@H](C)NC(=O)c5csc1n5
OpenEye OEToolkits 2.0.7C[C@H]1c2nc(cs2)C(=O)N[C@H](c3nc(cs3)C(=O)N[C@H](c4nc(cs4)C(=O)N1)CSSc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C
CACTVS 3.385C[CH]1NC(=O)c2csc(n2)[CH](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)NC(=O)c4csc(n4)[CH](C)NC(=O)c5csc1n5
Name:(4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-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)(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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