SEQ2FUN

BioLiP

PDB CCD ID: QK3
Number of entries in BioLiP: 2
Chemical formula: C25 H22 Cl N5 O3
InChI: InChI=1S/C25H22ClN5O3/c26-18-5-6-22-20(11-18)25(7-10-34-22,15-29-23(32)14-31-9-8-27-16-31)24(33)30-21-13-28-12-17-3-1-2-4-19(17)21/h1-6,8-9,11-13,16H,7,10,14-15H2,(H,29,32)(H,30,33)/t25-/m0/s1
InChIKey: BSTRMBRUYYSEKM-VWLOTQADSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2OCC[C@@](CNC(=O)Cn3ccnc3)(C(=O)Nc4cncc5ccccc45)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5ccnc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5ccnc5
ACDLabs 12.01Clc1ccc2OCCC(CNC(=O)Cn3ccnc3)(c2c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385Clc1ccc2OCC[C](CNC(=O)Cn3ccnc3)(C(=O)Nc4cncc5ccccc45)c2c1
Name:(4R)-6-chloro-4-{[2-(1H-imidazol-1-yl)acetamido]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
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).