SEQ2FUN

BioLiP

PDB CCD ID: A1BLG
Number of entries in BioLiP: 1
Chemical formula: C21 H26 N4 O2
InChI: InChI=1S/C21H26N4O2/c26-19(18-10-14-4-1-2-5-16(14)12-23-18)13-24-21(27)15-8-9-22-20(11-15)25-17-6-3-7-17/h1-2,4-5,8-9,11,17-19,23,26H,3,6-7,10,12-13H2,(H,22,25)(H,24,27)/t18-,19+/m0/s1
InChIKey: JVNKVYGCQWKVQT-RBUKOAKNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH](CNC(=O)c1ccnc(NC2CCC2)c1)[CH]3Cc4ccccc4CN3
CACTVS 3.385O[C@H](CNC(=O)c1ccnc(NC2CCC2)c1)[C@@H]3Cc4ccccc4CN3
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)C[C@H](NC2)[C@@H](CNC(=O)c3ccnc(c3)NC4CCC4)O
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CC(NC2)C(CNC(=O)c3ccnc(c3)NC4CCC4)O
ACDLabs 14.52O=C(NCC(O)C1Cc2ccccc2CN1)c1ccnc(NC2CCC2)c1
Name:2-(cyclobutylamino)-N-{(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl}pyridine-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).