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BioLiP

PDB CCD ID: RT4
Number of entries in BioLiP: 2
Chemical formula: C24 H21 Cl N4 O3
InChI: InChI=1S/C24H21ClN4O3/c25-15-5-8-18-19(9-15)20(12-29(24(18)32)13-22(30)27-16-6-7-16)23(31)28-21-11-26-10-14-3-1-2-4-17(14)21/h1-5,8-11,16,20H,6-7,12-13H2,(H,27,30)(H,28,31)/t20-/m1/s1
InChIKey: PAAVFAOBFJLLJO-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2C(=O)N(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5CC5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5CC5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5CC5
CACTVS 3.385Clc1ccc2C(=O)N(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5CC5
ACDLabs 12.01Clc1ccc2C(=O)N(CC(c2c1)C(=O)Nc1cncc2ccccc21)CC(=O)NC1CC1
Name:(4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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