SEQ2FUN

BioLiP

PDB CCD ID: QSD
Number of entries in BioLiP: 1
Chemical formula: C26 H24 N6 O
InChI: InChI=1S/C26H24N6O/c1-32-18-23(17-30-32)22-11-12-24(29-16-22)31-26(33)25(21-5-3-2-4-6-21)28-14-13-19-7-9-20(15-27)10-8-19/h2-12,16-18,25,28H,13-14H2,1H3,(H,29,31,33)/t25-/m1/s1
InChIKey: ZJGMOHOOSGHFMJ-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc(nc2)NC(=O)C(c3ccccc3)NCCc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc(nc2)NC(=O)[C@@H](c3ccccc3)NCCc4ccc(cc4)C#N
CACTVS 3.385Cn1cc(cn1)c2ccc(NC(=O)[C@H](NCCc3ccc(cc3)C#N)c4ccccc4)nc2
CACTVS 3.385Cn1cc(cn1)c2ccc(NC(=O)[CH](NCCc3ccc(cc3)C#N)c4ccccc4)nc2
ACDLabs 12.01Cn1ncc(c1)c2cnc(cc2)NC(=O)C(c3ccccc3)NCCc4ccc(C#N)cc4
Name:(2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
ChEMBL: CHEMBL4636118
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).