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BioLiP

PDB CCD ID: YEM
Number of entries in BioLiP: 3
Chemical formula: C23 H29 N5 O2
InChI: InChI=1S/C23H29N5O2/c1-4-5-9-19(26-22(29)16-13-28(2)14-16)21-24-12-20(25-21)17-11-15-8-6-7-10-18(15)27-23(17)30-3/h6-8,10-12,16,19H,4-5,9,13-14H2,1-3H3,(H,24,25)(H,26,29)/t19-/m0/s1
InChIKey: AGQQCTCTRABOKI-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C1CN(C)C1)NC(CCCC)c2nc(cn2)c3c(nc4c(c3)cccc4)OC
CACTVS 3.385CCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC
OpenEye OEToolkits 2.0.7CCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C
CACTVS 3.385CCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC
OpenEye OEToolkits 2.0.7CCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C
Name:N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide
ChEMBL: CHEMBL4851511
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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