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BioLiP

PDB CCD ID: 4MC
Number of entries in BioLiP: 2
Chemical formula: C29 H41 N7 O4 S
InChI: InChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1
InChIKey: QLVPCZICLZOVOF-GQCXWPLSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C
CACTVS 3.341CN1CCN(CC1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ccccc3
CACTVS 3.341CN1CCN(CC1)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](CCc2ccccc2)C=C[S](=O)(=O)c3ccccc3
ACDLabs 10.04O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCNC(=[N@H])N
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)NC(CCc1ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C
Name:(Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID E;
4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMIDE
ChEMBL: CHEMBL1230301
ZINC: ZINC000006812386
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)(download the PDF file).
  • 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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