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BioLiP

PDB CCD ID: MJH
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N5 O2
InChI: InChI=1S/C19H25N5O2/c20-16(11-14-5-2-1-3-6-14)19(26)24-10-4-7-17(24)18(25)22-9-8-15-12-21-13-23-15/h1-3,5-6,12-13,16-17H,4,7-11,20H2,(H,21,23)(H,22,25)/t16-,17+/m1/s1
InChIKey: VZRYMNJWZAFRGA-SJORKVTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCc3c[nH]cn3)N
CACTVS 3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCc3c[nH]cn3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCCc3c[nH]cn3)N
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCc3c[nH]cn3
Name:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide
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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