SEQ2FUN

BioLiP

PDB CCD ID: A1B7P
Number of entries in BioLiP: 2
Chemical formula: C37 H40 Cl F N8 O2
InChI: InChI=1S/C37H40ClFN8O2/c1-44-17-6-10-28(44)24-49-37-42-32-23-45(33-12-5-8-25-7-4-11-30(38)34(25)33)18-14-29(32)35(43-37)46-19-20-47(27(22-46)13-15-40)36(48)31(39)21-26-9-2-3-16-41-26/h2-5,7-9,11-12,16,27-28,31H,6,10,13-14,17-24H2,1H3/t27-,28-,31+/m0/s1
InChIKey: CDWZWOHAMHBTAX-WAKHXKBOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CN1CCC[C@H]1COc2nc3c(c(n2)N4CCN([C@H](C4)CC#N)C(=O)[C@@H](Cc5ccccn5)F)CCN(C3)c6cccc7c6c(ccc7)Cl
OpenEye OEToolkits 3.1.0.0CN1CCCC1COc2nc3c(c(n2)N4CCN(C(C4)CC#N)C(=O)C(Cc5ccccn5)F)CCN(C3)c6cccc7c6c(ccc7)Cl
ACDLabs 14.52CN1CCCC1COc1nc2CN(CCc2c(n1)N1CC(CC#N)N(CC1)C(=O)C(F)Cc1ccccn1)c1cccc2cccc(Cl)c21
CACTVS 3.385CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4CCN([C@@H](CC#N)C4)C(=O)[C@H](F)Cc5ccccn5)c6cccc7cccc(Cl)c67
CACTVS 3.385CN1CCC[CH]1COc2nc3CN(CCc3c(n2)N4CCN([CH](CC#N)C4)C(=O)[CH](F)Cc5ccccn5)c6cccc7cccc(Cl)c67
Name:{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(3R)-3-fluoro-3-(pyridin-2-yl)propanoyl]piperazin-2-yl}acetonitrile;
{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2Z)-2-fluoro-3-(pyridin-2-yl)prop-2-enoyl]piperazin-2-yl}acetonitrile adduct
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).