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BioLiP

PDB CCD ID: R0P
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N5 O3 S
InChI: InChI=1S/C21H23N5O3S/c1-30(28,29)10-2-9-24-17(11-15-12-22-7-5-18(15)24)14-25-20-13-23-8-6-19(20)26(21(25)27)16-3-4-16/h5-8,11-13,16H,2-4,9-10,14H2,1H3
InChIKey: HPUMCVZMWTYLTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)cc5cnccc15
OpenEye OEToolkits 2.0.7CS(=O)(=O)CCCn1c2ccncc2cc1CN3c4cnccc4N(C3=O)C5CC5
ACDLabs 12.01C(N3C(N(C1CC1)c2c3cncc2)=O)c5cc4cnccc4n5CCCS(C)(=O)=O
Name:1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
ChEMBL: CHEMBL4639912
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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