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BioLiP

PDB CCD ID: ZXL
Number of entries in BioLiP: 2
Chemical formula: C27 H32 Cl N5 O3
InChI: InChI=1S/C27H32ClN5O3/c1-27(15-36-14-24(27)34)33-5-3-16(4-6-33)21-7-17-9-25(29-11-18(17)8-23(21)28)31-26(35)22-10-20(22)19-12-30-32(2)13-19/h7-9,11-13,16,20,22,24,34H,3-6,10,14-15H2,1-2H3,(H,29,31,35)/t20-,22+,24+,27-/m1/s1
InChIKey: ZQNPWSJRKWOXCM-LQZFSELZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)[CH]2C[CH]2C(=O)Nc3cc4cc(C5CCN(CC5)[C]6(C)COC[CH]6O)c(Cl)cc4cn3
OpenEye OEToolkits 2.0.7C[C@]1(COC[C@@H]1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)[C@H]5C[C@@H]5c6cnn(c6)C
OpenEye OEToolkits 2.0.7CC1(COCC1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC5c6cnn(c6)C
CACTVS 3.385Cn1cc(cn1)[C@H]2C[C@@H]2C(=O)Nc3cc4cc(C5CCN(CC5)[C@]6(C)COC[C@@H]6O)c(Cl)cc4cn3
ACDLabs 12.01OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3c3cn(C)nc3)ncc2cc1Cl
Name:(1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-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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