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BioLiP

PDB CCD ID: ZXP
Number of entries in BioLiP: 1
Chemical formula: C26 H33 Cl N4 O4
InChI: InChI=1S/C26H33ClN4O4/c1-25(16-35-15-22(25)32)31-6-4-30(5-7-31)21-11-17-12-23(28-14-18(17)10-20(21)27)29-24(33)19-13-26(19)2-8-34-9-3-26/h10-12,14,19,22,32H,2-9,13,15-16H2,1H3,(H,28,29,33)/t19-,22+,25-/m1/s1
InChIKey: ISEBFQYGEPKLRU-RZTXVSJASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]1(COC[CH]1O)N2CCN(CC2)c3cc4cc(NC(=O)[CH]5CC56CCOCC6)ncc4cc3Cl
OpenEye OEToolkits 2.0.7CC1(COCC1O)N2CCN(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC56CCOCC6
CACTVS 3.385C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl
OpenEye OEToolkits 2.0.7C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)[C@H]5CC56CCOCC6
ACDLabs 12.01OC1COCC1(C)N1CCN(CC1)c1cc2cc(NC(=O)C3CC43CCOCC4)ncc2cc1Cl
Name:(1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-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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