SEQ2FUN

BioLiP

PDB CCD ID: A1BLI
Number of entries in BioLiP: 1
Chemical formula: C29 H36 N6 O2
InChI: InChI=1S/C29H36N6O2/c1-33-25(8-12-31-33)16-20-5-6-23-18-34(13-9-21(23)15-20)26-10-14-35(19-27(26)36)29(37)22-7-11-30-28(17-22)32-24-3-2-4-24/h5-8,11-12,15,17,24,26-27,36H,2-4,9-10,13-14,16,18-19H2,1H3,(H,30,32)/t26-,27-/m1/s1
InChIKey: KQBRZVZHHHSTLW-KAYWLYCHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nccc1Cc2ccc3CN(CCc3c2)[C@@H]4CCN(C[C@H]4O)C(=O)c5ccnc(NC6CCC6)c5
ACDLabs 14.52Cn1nccc1Cc1cc2CCN(Cc2cc1)C1CCN(CC1O)C(=O)c1ccnc(NC2CCC2)c1
OpenEye OEToolkits 3.1.0.0Cn1c(ccn1)Cc2ccc3c(c2)CCN(C3)C4CCN(CC4O)C(=O)c5ccnc(c5)NC6CCC6
OpenEye OEToolkits 3.1.0.0Cn1c(ccn1)Cc2ccc3c(c2)CCN(C3)[C@@H]4CCN(C[C@H]4O)C(=O)c5ccnc(c5)NC6CCC6
CACTVS 3.385Cn1nccc1Cc2ccc3CN(CCc3c2)[CH]4CCN(C[CH]4O)C(=O)c5ccnc(NC6CCC6)c5
Name:[2-(cyclobutylamino)pyridin-4-yl][(3R,4R)-3-hydroxy-4-{6-[(1-methyl-1H-pyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}piperidin-1-yl]methanone
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).