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BioLiP

PDB CCD ID: ZXH
Number of entries in BioLiP: 1
Chemical formula: C23 H28 Cl N3 O3
InChI: InChI=1S/C23H28ClN3O3/c1-23(13-30-12-20(23)28)27-6-4-14(5-7-27)18-8-16-10-21(26-22(29)15-2-3-15)25-11-17(16)9-19(18)24/h8-11,14-15,20,28H,2-7,12-13H2,1H3,(H,25,26,29)/t20-,23+/m0/s1
InChIKey: AUWBKRNKWPJDOB-NZQKXSOJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]1(COC[CH]1O)N2CCC(CC2)c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl
OpenEye OEToolkits 2.0.7CC1(COCC1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC5
OpenEye OEToolkits 2.0.7C[C@]1(COC[C@@H]1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC5
CACTVS 3.385C[C@]1(COC[C@@H]1O)N2CCC(CC2)c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl
ACDLabs 12.01OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3)ncc2cc1Cl
Name:N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide
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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