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BioLiP

PDB CCD ID: QQU
Number of entries in BioLiP: 1
Chemical formula: C29 H28 Cl N5 O3
InChI: InChI=1S/C29H28ClN5O3/c30-21-8-9-26-23(13-21)29(10-12-38-26,28(37)34-24-18-31-15-19-5-1-2-6-22(19)24)14-27(36)35-11-4-3-7-25(35)20-16-32-33-17-20/h1-2,5-6,8-9,13,15-18,25H,3-4,7,10-12,14H2,(H,32,33)(H,34,37)/t25-,29+/m1/s1
InChIKey: PJTWPJYCTTZBKW-IRPSRAIASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@@H]5c6c[nH]nc6
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCCC5c6c[nH]nc6
ACDLabs 12.01Clc1ccc2OCCC(CC(=O)N3CCCCC3c3c[NH]nc3)(c2c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385Clc1ccc2OCC[C](CC(=O)N3CCCC[CH]3c4c[nH]nc4)(C(=O)Nc5cncc6ccccc56)c2c1
CACTVS 3.385Clc1ccc2OCC[C@@](CC(=O)N3CCCC[C@@H]3c4c[nH]nc4)(C(=O)Nc5cncc6ccccc56)c2c1
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-oxo-2-[(2R)-2-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-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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