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BioLiP

PDB CCD ID: G11
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N3 O2
InChI: InChI=1S/C21H23N3O2/c1-13-2-5-15(21(26)24-17-7-8-17)10-18(13)19-9-6-16(12-22-19)20(25)23-11-14-3-4-14/h2,5-6,9-10,12,14,17H,3-4,7-8,11H2,1H3,(H,23,25)(H,24,26)
InChIKey: WIXHEGLMUQGJCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02O=C(NC1CC1)c2cc(c(cc2)C)c3ncc(cc3)C(=O)NCC4CC4
CACTVS 3.352
OpenEye OEToolkits 1.7.0		Cc1ccc(cc1c2ccc(cn2)C(=O)NCC3CC3)C(=O)NC4CC4
Name:6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
ChEMBL: CHEMBL1232887
ZINC: ZINC000044676220
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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