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BioLiP

PDB CCD ID: O8T
Number of entries in BioLiP: 1
Chemical formula: C34 H44 N6 O3
InChI: InChI=1S/C34H44N6O3/c35-31-29(23-37-40(31)28-14-8-3-9-15-28)33(42)36-22-25-16-19-26(20-17-25)32(41)39-30(21-18-24-10-4-1-5-11-24)34(43)38-27-12-6-2-7-13-27/h3,8-9,14-17,19-20,23-24,27,30H,1-2,4-7,10-13,18,21-22,35H2,(H,36,42)(H,38,43)(H,39,41)/t30-/m0/s1
InChIKey: PKDCKOQKRFFVGE-PMERELPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)NC5CCCCC5)N
CACTVS 3.385Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC4CCCCC4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)NC5CCCCC5)N
CACTVS 3.385Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)NC4CCCCC4)c5ccccc5
Name:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
ChEMBL: CHEMBL4749084
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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