SEQ2FUN

BioLiP

PDB CCD ID: RPV
Number of entries in BioLiP: 2
Chemical formula: C21 H18 N4 O3
InChI: InChI=1S/C21H18N4O3/c26-19(11-10-14-12-22-18-9-5-4-8-16(14)18)24-20-17(21(27)28)13-23-25(20)15-6-2-1-3-7-15/h1-9,12-13,22H,10-11H2,(H,24,26)(H,27,28)
InChIKey: QMJGNSVNJWLCNN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cnn(c2ccccc2)c1NC(=O)CCc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)O)NC(=O)CCc3c[nH]c4c3cccc4
ACDLabs 12.01c1cc(ccc1)n2ncc(C(O)=O)c2NC(CCc4c3c(cccc3)nc4)=O
Name:5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).