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BioLiP

PDB CCD ID: 0LN
Number of entries in BioLiP: 1
Chemical formula: C32 H38 N4 O5 S
InChI: InChI=1S/C32H38N4O5S/c1-34-15-7-8-16-35(2)42(39,40)33-31(37)22-11-13-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)12-14-26(23)30(36)29(27)21-9-5-4-6-10-21/h11-14,17-19,21H,4-10,15-16,20H2,1-3H3,(H,33,37)
InChIKey: LTHKMHZATSPXJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCCCN(S(=O)(=O)NC(=O)c2ccc3c(c2)n4c(c3C5CCCCC5)-c6ccc(cc6C=C(C4)C1=O)OC)C
CACTVS 3.370COc1ccc2c(C=C3Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)CCCCN(C)C3=O)c1
ACDLabs 12.01O=C2C6=Cc1cc(OC)ccc1c4n(c3cc(C(=O)NS(=O)(=O)N(C)CCCCN2C)ccc3c4C5CCCCC5)C6
Name:13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide
ChEMBL: CHEMBL2043027
ZINC: ZINC000084727663
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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