SEQ2FUN

BioLiP

PDB CCD ID: QQO
Number of entries in BioLiP: 1
Chemical formula: C26 H28 Cl2 N4 O3
InChI: InChI=1S/C26H28Cl2N4O3/c1-16(2)32-10-11-35-23(15-32)24(33)31-26(3,18-8-9-20(27)21(28)12-18)25(34)30-22-14-29-13-17-6-4-5-7-19(17)22/h4-9,12-14,16,23H,10-11,15H2,1-3H3,(H,30,34)(H,31,33)/t23-,26-/m1/s1
InChIKey: LWLQXUAOFURQPB-ZEQKJWHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)N1CCOC(C1)C(=O)NC(C)(c2ccc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4
ACDLabs 12.01CC(C)N1CC(OCC1)C(=O)NC(C)(c1ccc(Cl)c(Cl)c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385CC(C)N1CCO[CH](C1)C(=O)N[C](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4
CACTVS 3.385CC(C)N1CCO[C@H](C1)C(=O)N[C@@](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4
OpenEye OEToolkits 2.0.7CC(C)N1CCO[C@H](C1)C(=O)N[C@](C)(c2ccc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4
Name:(2R)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-4-(propan-2-yl)morpholine-2-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).