SEQ2FUN

BioLiP

PDB CCD ID: A1CAC
Number of entries in BioLiP: 4
Chemical formula: C25 H25 N5 O3
InChI: InChI=1S/C25H25N5O3/c31-22-6-5-21(24(32)28-22)30-14-16-11-15(3-4-19(16)25(30)33)20-12-17(13-29-9-1-2-10-29)18-7-8-26-23(18)27-20/h3-4,7-8,11-12,21H,1-2,5-6,9-10,13-14H2,(H,26,27)(H,28,31,32)/t21-/m0/s1
InChIKey: SNZGVVSAMPFNLQ-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1CC[C@H](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6cc[nH]c6n4)C(=O)N1
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1c3cc(c4cc[nH]c4n3)CN5CCCC5)CN(C2=O)[C@H]6CCC(=O)NC6=O
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1c3cc(c4cc[nH]c4n3)CN5CCCC5)CN(C2=O)C6CCC(=O)NC6=O
CACTVS 3.385O=C1CC[CH](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6cc[nH]c6n4)C(=O)N1
ACDLabs 14.52O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)c1cc(CN2CCCC2)c2cc[NH]c2n1
Name:(3S)-3-[(5M)-1-oxo-5-{4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-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).