SEQ2FUN

BioLiP

PDB CCD ID: A1BLF
Number of entries in BioLiP: 1
Chemical formula: C32 H42 N8 O5
InChI: InChI=1S/C32H42N8O5/c1-19-6-8-39(9-7-19)32-37-27(12-30(38-32)36-24-15-40(16-24)21(3)41)31(43)34-14-28(42)26-11-22-4-5-25(10-23(22)13-33-26)44-17-29-20(2)35-18-45-29/h4-5,10,12,18-19,24,26,28,33,42H,6-9,11,13-17H2,1-3H3,(H,34,43)(H,36,37,38)/t26-,28+/m0/s1
InChIKey: YORKMGQSIAFLDS-XTEPFMGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c(ocn1)COc2ccc3c(c2)CN[C@@H](C3)[C@@H](CNC(=O)c4cc(nc(n4)N5CCC(CC5)C)NC6CN(C6)C(=O)C)O
ACDLabs 14.52Cc1ncoc1COc1cc2CNC(Cc2cc1)C(O)CNC(=O)c1cc(NC2CN(C2)C(C)=O)nc(n1)N1CCC(C)CC1
OpenEye OEToolkits 3.1.0.0Cc1c(ocn1)COc2ccc3c(c2)CNC(C3)C(CNC(=O)c4cc(nc(n4)N5CCC(CC5)C)NC6CN(C6)C(=O)C)O
CACTVS 3.385CC1CCN(CC1)c2nc(NC3CN(C3)C(C)=O)cc(n2)C(=O)NC[C@@H](O)[C@@H]4Cc5ccc(OCc6ocnc6C)cc5CN4
CACTVS 3.385CC1CCN(CC1)c2nc(NC3CN(C3)C(C)=O)cc(n2)C(=O)NC[CH](O)[CH]4Cc5ccc(OCc6ocnc6C)cc5CN4
Name:6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-{(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl}ethyl]-2-(4-methylpiperidin-1-yl)pyrimidine-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).