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BioLiP

PDB CCD ID: QYN
Number of entries in BioLiP: 2
Chemical formula: C22 H18 Cl N5 O3 S
InChI: InChI=1S/C22H18ClN5O3S/c23-16-6-5-15-12-28(32(30,31)22-25-7-8-26-22)13-19(18(15)9-16)21(29)27-20-11-24-10-14-3-1-2-4-17(14)20/h1-11,19H,12-13H2,(H,25,26)(H,27,29)/t19-/m1/s1
InChIKey: AVYNUDKWZTWDST-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)c5[nH]ccn5
CACTVS 3.385Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)c5[nH]ccn5
ACDLabs 12.01O=S(=O)(c1ncc[NH]1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)c5[nH]ccn5
CACTVS 3.385Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)c5[nH]ccn5
Name:(4S)-6-chloro-2-(1H-imidazole-2-sulfonyl)-N-(isoquinolin-4-yl)-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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