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BioLiP

PDB CCD ID: 6TC
Number of entries in BioLiP: 1
Chemical formula: C32 H32 N4 O3 S
InChI: InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
InChIKey: YEDMOKVDDMHGJC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)Oc1ccc(cc1)CN(CCC(=O)N)C(=O)c2cnn(c2c3ccc4c(c3)ccs4)Cc5ccccc5
CACTVS 3.385CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc5sccc5c4)cc1
Name:~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
ChEMBL: CHEMBL4574148
ZINC: ZINC000584905251
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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