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BioLiP

PDB CCD ID: R08
Number of entries in BioLiP: 2
Chemical formula: C24 H20 Cl N5 O2
InChI: InChI=1S/C24H20ClN5O2/c1-29-22(8-9-27-29)24(32)30-13-16-6-7-17(25)10-19(16)20(14-30)23(31)28-21-12-26-11-15-4-2-3-5-18(15)21/h2-12,20H,13-14H2,1H3,(H,28,31)/t20-/m1/s1
InChIKey: LZTSPUJFXOCHAI-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(ccn1)C(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl
OpenEye OEToolkits 2.0.7Cn1c(ccn1)C(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl
CACTVS 3.385Cn1nccc1C(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
ACDLabs 12.01O=C(N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21)c1ccnn1C
CACTVS 3.385Cn1nccc1C(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-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)(download the PDF file).
  • 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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