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BioLiP

PDB CCD ID: A1H1K
Number of entries in BioLiP: 1
Chemical formula: C29 H34 Cl N5 O3 S
InChI: InChI=1S/C29H34ClN5O3S/c1-29(2,3)25(33-26(36)24-11-8-16-39-24)27(37)32-23(17-20-9-6-5-7-10-20)28(38)34(4)35(19-31)18-21-12-14-22(30)15-13-21/h5-16,19,23,25,31H,17-18H2,1-4H3,(H,32,37)(H,33,36)/b31-19-/t23-,25+/m0/s1
InChIKey: KRDFOVBETAPJMT-JNNRUENRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(=O)N(C)N(Cc2ccc(cc2)Cl)C=N)NC(=O)c3cccs3
OpenEye OEToolkits 2.0.7[H]/N=C\N(Cc1ccc(cc1)Cl)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)c3cccs3
CACTVS 3.385CN(N(Cc1ccc(Cl)cc1)C=N)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c3sccc3)C(C)(C)C
CACTVS 3.385CN(N(Cc1ccc(Cl)cc1)C=N)C(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)c3sccc3)C(C)(C)C
Name:~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]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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