SEQ2FUN

BioLiP

PDB CCD ID: V17
Number of entries in BioLiP: 4
Chemical formula: C28 H29 N5 O S
InChI: InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)
InChIKey: BWZJBXAPRCVCKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)N6CCCC6
CACTVS 3.385O=C(N1CCC(CC1)N2CCCC2)c3ccc(Nc4nccc(n4)c5sc6ccccc6c5)cc3
ACDLabs 12.01C1(CCN(CC1)C(c2ccc(cc2)Nc3nccc(n3)c4cc5c(s4)cccc5)=O)N6CCCC6
Name:(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
ChEMBL: CHEMBL200027
ZINC: ZINC000013831229
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).