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BioLiP

PDB CCD ID: NWF
Number of entries in BioLiP: 2
Chemical formula: C29 H35 Cl N4 O4 S3
InChI: InChI=1S/C29H35ClN4O4S3/c30-25-8-7-24(41-25)27(36)31-12-23-29(38)33-10-1-2-22(15-33)28(37)34-13-21(14-34)18-40-17-20-5-3-19(4-6-20)16-39-11-9-26(35)32-23/h3-8,21-23H,1-2,9-18H2,(H,31,36)(H,32,35)/t22-,23+/m0/s1
InChIKey: DMWNMQDHKVVIKK-XZOQPEGZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1sc(cc1)C(=O)NC[CH]2NC(=O)CCSCc3ccc(CSCC4CN(C4)C(=O)[CH]5CCC[N](C5)C2=O)cc3
OpenEye OEToolkits 3.1.0.0c1cc2ccc1CSCCC(=O)N[C@@H](C(=O)N3CCC[C@@H](C3)C(=O)N4CC(C4)CSC2)CNC(=O)c5ccc(s5)Cl
OpenEye OEToolkits 3.1.0.0c1cc2ccc1CSCCC(=O)NC(C(=O)N3CCCC(C3)C(=O)N4CC(C4)CSC2)CNC(=O)c5ccc(s5)Cl
CACTVS 3.385Clc1sc(cc1)C(=O)NC[C@H]2NC(=O)CCSCc3ccc(CSCC4CN(C4)C(=O)[C@H]5CCC[N@@](C5)C2=O)cc3
Name:5-chloranyl-~{N}-[[(9~{S},15~{R})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-carboxamide
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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