SEQ2FUN

BioLiP

PDB CCD ID: A1BLL
Number of entries in BioLiP: 1
Chemical formula: C27 H34 N6 O3
InChI: InChI=1S/C27H34N6O3/c1-32-23(8-11-30-32)18-36-25-6-5-21-16-33(12-9-19(21)13-25)17-24(34)15-29-27(35)20-7-10-28-26(14-20)31-22-3-2-4-22/h5-8,10-11,13-14,22,24,34H,2-4,9,12,15-18H2,1H3,(H,28,31)(H,29,35)/t24-/m0/s1
InChIKey: GFGQHCBSGMMJNF-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nccc1COc2ccc3CN(CCc3c2)C[C@@H](O)CNC(=O)c4ccnc(NC5CCC5)c4
OpenEye OEToolkits 3.1.0.0Cn1c(ccn1)COc2ccc3c(c2)CCN(C3)C[C@H](CNC(=O)c4ccnc(c4)NC5CCC5)O
OpenEye OEToolkits 3.1.0.0Cn1c(ccn1)COc2ccc3c(c2)CCN(C3)CC(CNC(=O)c4ccnc(c4)NC5CCC5)O
CACTVS 3.385Cn1nccc1COc2ccc3CN(CCc3c2)C[CH](O)CNC(=O)c4ccnc(NC5CCC5)c4
ACDLabs 14.52Cn1nccc1COc1cc2CCN(CC(O)CNC(=O)c3ccnc(NC4CCC4)c3)Cc2cc1
Name:2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1-methyl-1H-pyrazol-5-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).