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BioLiP

PDB CCD ID: X3S
Number of entries in BioLiP: 1
Chemical formula: C19 H17 Cl F N5 O3 S
InChI: InChI=1S/C19H17ClFN5O3S/c1-10-15(5-16(30-10)18(27)23-12-8-29-9-12)26-7-11(6-22-26)24-19(28)25-17-13(20)3-2-4-14(17)21/h2-7,12H,8-9H2,1H3,(H,23,27)(H2,24,25,28)
InChIKey: JRCVTCDIBTUNEL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc(cc1n2cc(NC(=O)Nc3c(F)cccc3Cl)cn2)C(=O)NC4COC4
OpenEye OEToolkits 2.0.7Cc1c(cc(s1)C(=O)NC2COC2)n3cc(cn3)NC(=O)Nc4c(cccc4Cl)F
ACDLabs 12.01c1ccc(c(c1Cl)NC(Nc4cnn(c3cc(C(NC2COC2)=O)sc3C)c4)=O)F
Name:4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
ChEMBL: CHEMBL4784092
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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