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BioLiP

PDB CCD ID: 0G7
Number of entries in BioLiP: 5
Chemical formula: C21 H31 Cl N6 O3
InChI: InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1
InChIKey: KWPACVJPAFGBEQ-IKGGRYGDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)CCl)N
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(=O)CCl
OpenEye OEToolkits 1.7.5[H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N
CACTVS 3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl
ACDLabs 12.01O=C(NC(C(=O)CCl)CCCNC(=[N@H])N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
Name:D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide;
d-Phe-Pro-Arg chloromethylketone (PPACK)
ChEMBL: CHEMBL307440
ZINC: ZINC000026376363
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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