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BioLiP

PDB CCD ID: 29U
Number of entries in BioLiP: 1
Chemical formula: C17 H25 N5 O2
InChI: InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1
InChIKey: YHAMQFKGUUSJMU-KGLIPLIRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.5CCC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC)CCC2
CACTVS 3.385CC[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC)N)\N
Name:1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
ChEMBL: CHEMBL1198148
DrugBank: DB06947
ZINC: ZINC000039024957
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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