SEQ2FUN

BioLiP

PDB CCD ID: WCV
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N5 O
InChI: InChI=1S/C20H21N5O/c1-2-10-21-20-22-11-9-18(24-20)23-16-8-7-14-4-3-12-25(17(14)13-16)19(26)15-5-6-15/h1,7-9,11,13,15H,3-6,10,12H2,(H2,21,22,23,24)
InChIKey: TYUMRZZIYHHWOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC4)=O
OpenEye OEToolkits 2.0.7C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4
CACTVS 3.385O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23
Name:cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
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).