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BioLiP

PDB CCD ID: FRG
Number of entries in BioLiP: 2
Chemical formula: C26 H30 N4 O3
InChI: InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1
InChIKey: MRNGXYMKYHNMLV-PKTZIBPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)[C@H](Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)C[C@H]3CCCN(C3)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(N)N1CCCC(C1)CC(=O)NC(Cc2ccc(cc2)C#Cc3ccccc3)C(=O)OC
ACDLabs 10.04O=C(OC)C(NC(=O)CC1CCCN(C(=[N@H])N)C1)Cc3ccc(C#Cc2ccccc2)cc3
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\N1CCC[C@@H](C1)CC(=O)N[C@@H](Cc2ccc(cc2)C#Cc3ccccc3)C(=O)OC
CACTVS 3.341COC(=O)[CH](Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)C[CH]3CCCN(C3)C(N)=N
Name:2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-PHENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER;
(R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
ChEMBL: CHEMBL419362
DrugBank: DB03453
ZINC: ZINC000013579788
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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