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BioLiP

PDB CCD ID: 31U
Number of entries in BioLiP: 1
Chemical formula: C19 H29 N5 O2
InChI: InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1
InChIKey: XFNMDMGNNKIXBT-CVEARBPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5CC(C)CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)N
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N)\N
CACTVS 3.385CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC(C)C)CCC2
CACTVS 3.385CC(C)C[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N
Name:D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
ChEMBL: CHEMBL1230016
DrugBank: DB06996
ZINC: ZINC000039034766
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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