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BioLiP

PDB CCD ID: 4Z2
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N4 O2
InChI: InChI=1S/C22H28N4O2/c27-20(15-26-11-9-16-4-1-2-5-18(16)14-26)13-24-22(28)17-8-10-23-21(12-17)25-19-6-3-7-19/h1-2,4-5,8,10,12,19-20,27H,3,6-7,9,11,13-15H2,(H,23,25)(H,24,28)/t20-/m0/s1
InChIKey: TWKYXZSXXXKKJU-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4ccccc4C3
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3ccnc(c3)NC4CCC4)O
ACDLabs 12.01C1CCC1Nc2nccc(c2)C(NCC(O)CN3Cc4c(CC3)cccc4)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3ccnc(c3)NC4CCC4)O
CACTVS 3.385O[CH](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4ccccc4C3
Name:2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide
ChEMBL: CHEMBL4542380
ZINC: ZINC000521836465
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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