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BioLiP

PDB CCD ID: M6Q
Number of entries in BioLiP: 2
Chemical formula: C20 H25 N5 O2
InChI: InChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1
InChIKey: LOSWCWUZWRHVLI-SJORKVTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccnc(N)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccnc(c3)N)N
CACTVS 3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccnc(N)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccnc(c3)N)N
Name:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
ChEMBL: CHEMBL4595444
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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