SEQ2FUN

BioLiP

PDB CCD ID: QR5
Number of entries in BioLiP: 1
Chemical formula: C26 H25 Cl2 N5 O3
InChI: InChI=1S/C26H25Cl2N5O3/c1-26(17-6-9-20(27)21(28)12-17,24(35)30-22-14-29-13-16-4-2-3-5-19(16)22)31-23(34)15-32-10-11-33(25(32)36)18-7-8-18/h2-6,9,12-14,18H,7-8,10-11,15H2,1H3,(H,30,35)(H,31,34)/t26-/m1/s1
InChIKey: CDPYVHPXDFRJSH-AREMUKBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@](NC(=O)CN1CCN(C2CC2)C1=O)(C(=O)Nc3cncc4ccccc34)c5ccc(Cl)c(Cl)c5
ACDLabs 12.01Clc1ccc(cc1Cl)C(C)(NC(=O)CN1CCN(C2CC2)C1=O)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)CN4CCN(C4=O)C5CC5
CACTVS 3.385C[C](NC(=O)CN1CCN(C2CC2)C1=O)(C(=O)Nc3cncc4ccccc34)c5ccc(Cl)c(Cl)c5
OpenEye OEToolkits 2.0.7CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)CN4CCN(C4=O)C5CC5
Name:(2R)-2-[2-(3-cyclopropyl-2-oxoimidazolidin-1-yl)acetamido]-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide
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).