SEQ2FUN

BioLiP

PDB CCD ID: A1IMS
Number of entries in BioLiP: 3
Chemical formula: C24 H25 Cl N4 O4
InChI: InChI=1S/C24H25ClN4O4/c1-31-23-16(25)5-2-6-18(23)29-22-20-17(8-10-27-24(20)30)28-21(22)15-7-9-26-12-19(15)33-13-14-4-3-11-32-14/h2,5-7,9,12,14,28-29H,3-4,8,10-11,13H2,1H3,(H,27,30)/t14-/m1/s1
InChIKey: FDWHIPNBDNBCNI-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[C@@H]5CCCO5
OpenEye OEToolkits 2.0.7COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OC[C@@H]5CCCO5)CCNC3=O
OpenEye OEToolkits 2.0.7COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OCC5CCCO5)CCNC3=O
CACTVS 3.385COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[CH]5CCCO5
Name:3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2S)-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
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).