SEQ2FUN

BioLiP

PDB CCD ID: RVL
Number of entries in BioLiP: 2
Chemical formula: C24 H21 Cl N4 O3
InChI: InChI=1S/C24H21ClN4O3/c1-26-23(32)24(8-9-24)29-13-19(18-10-15(25)6-7-17(18)22(29)31)21(30)28-20-12-27-11-14-4-2-3-5-16(14)20/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,32)(H,28,30)/t19-/m1/s1
InChIKey: IDFXYIJLVZRFSF-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)C1(CC1)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O
OpenEye OEToolkits 2.0.7CNC(=O)C1(CC1)N2CC(c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5
OpenEye OEToolkits 2.0.7CNC(=O)C1(CC1)N2C[C@H](c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5
ACDLabs 12.01CNC(=O)C1(CC1)N1CC(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21
CACTVS 3.385CNC(=O)C1(CC1)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-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).