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BioLiP

PDB CCD ID: 706
Number of entries in BioLiP: 2
Chemical formula: C22 H23 N5 O
InChI: InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C
CACTVS 3.341CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12
ACDLabs 10.04O=C(c2cccnc2NCc1ccncc1)Nc3ccc4c(c3)NCC4(C)C
Name:N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
ChEMBL: CHEMBL572881
DrugBank: DB05575
ZINC: ZINC000018710082
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).
  • 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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