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BioLiP

PDB CCD ID: PZ6
Number of entries in BioLiP: 1
Chemical formula: C20 H18 Cl N3 O2
InChI: InChI=1S/C20H18ClN3O2/c21-14-5-6-18-16(9-14)20(12-22,7-8-26-18)19(25)24-17-11-23-10-13-3-1-2-4-15(13)17/h1-6,9-11H,7-8,12,22H2,(H,24,25)/t20-/m1/s1
InChIKey: ILSGMAUMNXSNQB-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CN
ACDLabs 12.01Clc1ccc2OCCC(CN)(c2c1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CN
CACTVS 3.385NC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
CACTVS 3.385NC[C@@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
Name:(4S)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-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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