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BioLiP

PDB CCD ID: WKF
Number of entries in BioLiP: 7
Chemical formula: C35 H39 N7 O3 S
InChI: InChI=1S/C35H39N7O3S/c43-32(39-25-11-3-7-22-9-5-19-37-29(22)25)35(33(44)40-26-12-4-8-23-10-6-20-38-30(23)26)16-14-24(15-17-35)36-18-2-1-13-28-31-27(21-46-28)41-34(45)42-31/h3-12,19-20,24,27-28,31,36H,1-2,13-18,21H2,(H,39,43)(H,40,44)(H2,41,42,45)/t27-,28-,31-/m0/s1
InChIKey: RCUCAUCKUVJHRT-QYDYLWNGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1N[CH]2CS[CH](CCCCNC3CCC(CC3)(C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[CH]2N1
CACTVS 3.385O=C1N[C@H]2CS[C@@H](CCCCNC3CCC(CC3)(C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[C@H]2N1
OpenEye OEToolkits 2.0.7c1cc2cccnc2c(c1)NC(=O)C3(CCC(CC3)NCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C(=O)Nc6cccc7c6nccc7
OpenEye OEToolkits 2.0.7c1cc2cccnc2c(c1)NC(=O)C3(CCC(CC3)NCCCCC4C5C(CS4)NC(=O)N5)C(=O)Nc6cccc7c6nccc7
Name:4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide
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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