SEQ2FUN

BioLiP

PDB CCD ID: 7RB
Number of entries in BioLiP: 1
Chemical formula: C25 H25 Cl N6 O2
InChI: InChI=1S/C25H25ClN6O2/c26-20-15-27-10-6-21(20)28-22(33)16-32-13-9-19-23(32)29-25(30-24(19)34)31-11-7-18(8-12-31)14-17-4-2-1-3-5-17/h1-6,9-10,13,15,18H,7-8,11-12,14,16H2,(H,27,28,33)(H,29,30,34)
InChIKey: QBLKKMXYNIFVME-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc12)N1CCC(CC1)Cc1ccccc1
CACTVS 3.385Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)N4CCC(CC4)Cc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2CCN(CC2)C3=Nc4c(ccn4CC(=O)Nc5ccncc5Cl)C(=O)N3
Name:2-[2-(4-benzylpiperidin-1-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-chloropyridin-4-yl)acetamide
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).