SEQ2FUN

BioLiP

PDB CCD ID: A1BLK
Number of entries in BioLiP: 1
Chemical formula: C26 H32 N6 O3
InChI: InChI=1S/C26H32N6O3/c33-23(14-28-26(34)20-6-8-27-25(11-20)31-22-2-1-3-22)16-32-9-7-19-10-24(5-4-21(19)15-32)35-17-18-12-29-30-13-18/h4-6,8,10-13,22-23,33H,1-3,7,9,14-17H2,(H,27,31)(H,28,34)(H,29,30)/t23-/m0/s1
InChIKey: RZWXTFQVEJMJIR-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1OCc3c[nH]nc3)CCN(C2)CC(CNC(=O)c4ccnc(c4)NC5CCC5)O
ACDLabs 14.52O=C(NCC(O)CN1CCc2cc(ccc2C1)OCc1c[NH]nc1)c1ccnc(NC2CCC2)c1
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1OCc3c[nH]nc3)CCN(C2)C[C@H](CNC(=O)c4ccnc(c4)NC5CCC5)O
CACTVS 3.385O[CH](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4cc(OCc5c[nH]nc5)ccc4C3
CACTVS 3.385O[C@@H](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4cc(OCc5c[nH]nc5)ccc4C3
Name:2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1H-pyrazol-4-yl)methoxy]-3,4-dihydroisoquinolin-2(1H)-yl}propyl]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).