SEQ2FUN

BioLiP

PDB CCD ID: A1CBG
Number of entries in BioLiP: 4
Chemical formula: C28 H29 N5 O4
InChI: InChI=1S/C28H29N5O4/c34-25-6-5-24(27(35)30-25)33-14-18-11-17(3-4-22(18)28(33)36)23-12-19(13-31-8-1-2-9-31)21-7-10-32(26(21)29-23)20-15-37-16-20/h3-4,7,10-12,20,24H,1-2,5-6,8-9,13-16H2,(H,30,34,35)/t24-/m0/s1
InChIKey: OZSNWUQQBQCHTP-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1c3cc(c4ccn(c4n3)C5COC5)CN6CCCC6)CN(C2=O)C7CCC(=O)NC7=O
CACTVS 3.385O=C1CC[CH](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6ccn(C7COC7)c6n4)C(=O)N1
ACDLabs 14.52O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)c1cc(CN2CCCC2)c2ccn(c2n1)C1COC1
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1c3cc(c4ccn(c4n3)C5COC5)CN6CCCC6)CN(C2=O)[C@H]7CCC(=O)NC7=O
CACTVS 3.385O=C1CC[C@H](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6ccn(C7COC7)c6n4)C(=O)N1
Name:(3S)-3-[(5M)-5-{1-(oxetan-3-yl)-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).