SEQ2FUN

BioLiP

PDB CCD ID: A1CTU
Number of entries in BioLiP: 2
Chemical formula: C32 H34 Cl N9 O3
InChI: InChI=1S/C32H34ClN9O3/c1-17-16-42(32-34-15-23(33)30(38-32)36-19-5-8-25-18(12-19)13-28(44)40(25)2)11-10-24(17)35-20-4-6-21-26(14-20)41(3)39-29(21)22-7-9-27(43)37-31(22)45/h4-6,8,12,14-15,17,22,24,35H,7,9-11,13,16H2,1-3H3,(H,34,36,38)(H,37,43,45)/t17-,22-,24-/m1/s1
InChIKey: JALIPZPFONOAJA-CUHUQNRHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[C@@H]1CN(CC[C@H]1Nc2ccc3c(c2)n(nc3[C@H]4CCC(=O)NC4=O)C)c5ncc(c(n5)Nc6ccc7c(c6)CC(=O)N7C)Cl
ACDLabs 14.52O=C1Cc2cc(ccc2N1C)Nc1nc(ncc1Cl)N1CCC(Nc2ccc3c(c2)n(C)nc3C2CCC(=O)NC2=O)C(C)C1
OpenEye OEToolkits 3.1.0.0CC1CN(CCC1Nc2ccc3c(c2)n(nc3C4CCC(=O)NC4=O)C)c5ncc(c(n5)Nc6ccc7c(c6)CC(=O)N7C)Cl
CACTVS 3.385C[C@@H]1CN(CC[C@H]1Nc2ccc3c(c2)n(C)nc3[C@H]4CCC(=O)NC4=O)c5ncc(Cl)c(Nc6ccc7N(C)C(=O)Cc7c6)n5
CACTVS 3.385C[CH]1CN(CC[CH]1Nc2ccc3c(c2)n(C)nc3[CH]4CCC(=O)NC4=O)c5ncc(Cl)c(Nc6ccc7N(C)C(=O)Cc7c6)n5
Name:(3R)-3-(6-{[(3R,4R)-1-{5-chloro-4-[(1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-2-yl}-3-methylpiperidin-4-yl]amino}-1-methyl-1H-indazol-3-yl)piperidine-2,6-dione
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).