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BioLiP

PDB CCD ID: S39
Number of entries in BioLiP: 2
Chemical formula: C28 H22 Cl N5 O2 S
InChI: InChI=1S/C28H22ClN5O2S/c29-19-6-5-18-13-34(15-27(35)32-20-7-8-26-24(10-20)31-16-37-26)14-23(22(18)9-19)28(36)33-25-12-30-11-17-3-1-2-4-21(17)25/h1-12,16,23H,13-15H2,(H,32,35)(H,33,36)/t23-/m1/s1
InChIKey: QLTJDOSMDPTNNG-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5ccc6scnc6c5
ACDLabs 12.01Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc43)c2c1)CC(=O)Nc1cc2ncsc2cc1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)Nc5ccc6c(c5)ncs6
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)Nc5ccc6c(c5)ncs6
CACTVS 3.385Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5ccc6scnc6c5
Name:(4S)-2-{2-[(1,3-benzothiazol-5-yl)amino]-2-oxoethyl}-6-chloro-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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