SEQ2FUN

BioLiP

PDB CCD ID: QRS
Number of entries in BioLiP: 1
Chemical formula: C24 H24 Cl2 N4 O2
InChI: InChI=1S/C24H24Cl2N4O2/c1-24(17-7-8-19(25)20(26)11-17,29-22(31)16-9-10-30(2)14-16)23(32)28-21-13-27-12-15-5-3-4-6-18(15)21/h3-8,11-13,16H,9-10,14H2,1-2H3,(H,28,32)(H,29,31)/t16-,24+/m0/s1
InChIKey: CDOWQSLSBXGJJG-UPCLLVRISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@H]4CCN(C4)C
ACDLabs 12.01O=C(NC(C)(c1ccc(Cl)c(Cl)c1)C(=O)Nc1cncc2ccccc21)C1CCN(C)C1
CACTVS 3.385CN1CC[CH](C1)C(=O)N[C](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4
CACTVS 3.385CN1CC[C@@H](C1)C(=O)N[C@@](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4
OpenEye OEToolkits 2.0.7CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCN(C4)C
Name:(3S)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-1-methylpyrrolidine-3-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).