SEQ2FUN

BioLiP

PDB CCD ID: 10U
Number of entries in BioLiP: 3
Chemical formula: C20 H29 N5 O2
InChI: InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1
InChIKey: WXYKSWZWRHMJTE-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCC2)CCC3
OpenEye OEToolkits 1.7.5c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCC3)C(=N)N
OpenEye OEToolkits 1.7.5c1cc(ccc1CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCC3)C(=N)N
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCC3)cc1
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCC3)cc1
Name:(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide;
(2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide
DrugBank: DB06845
ZINC: ZINC000013165429

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).