SEQ2FUN

BioLiP

PDB CCD ID: A1CBH
Number of entries in BioLiP: 4
Chemical formula: C26 H27 N5 O3
InChI: InChI=1S/C26H27N5O3/c1-29-11-8-19-18(14-30-9-2-3-10-30)13-21(27-24(19)29)16-4-5-20-17(12-16)15-31(26(20)34)22-6-7-23(32)28-25(22)33/h4-5,8,11-13,22H,2-3,6-7,9-10,14-15H2,1H3,(H,28,32,33)/t22-/m0/s1
InChIKey: KVQJAVVPCZGJEN-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cn1ccc2c1nc(cc2CN3CCCC3)c4ccc5c(c4)CN(C5=O)C6CCC(=O)NC6=O
OpenEye OEToolkits 3.1.0.0Cn1ccc2c1nc(cc2CN3CCCC3)c4ccc5c(c4)CN(C5=O)[C@H]6CCC(=O)NC6=O
CACTVS 3.385Cn1ccc2c(CN3CCCC3)cc(nc12)c4ccc5c(CN([CH]6CCC(=O)NC6=O)C5=O)c4
CACTVS 3.385Cn1ccc2c(CN3CCCC3)cc(nc12)c4ccc5c(CN([C@H]6CCC(=O)NC6=O)C5=O)c4
ACDLabs 14.52O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)c1cc(CN2CCCC2)c2ccn(C)c2n1
Name:(3S)-3-[(5M)-5-{1-methyl-4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-oxo-1,3-dihydro-2H-isoindol-2-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).