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BioLiP

PDB CCD ID: MC2
Number of entries in BioLiP: 2
Chemical formula: C25 H30 N6 O2
InChI: InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22-/m0/s1
InChIKey: ZNHUFUZDUQRKBB-VXKWHMMOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc2ccc3ccccc3c2
CACTVS 3.341N[CH](Cc1ccccc1)C(=O)N[CH](CCCNC(N)=N)C(=O)Nc2ccc3ccccc3c2
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)Nc1ccc2ccccc2c1)NC(=O)C(Cc3ccccc3)N
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NCCC[C@@H](C(=O)Nc1ccc2ccccc2c1)NC(=O)[C@H](Cc3ccccc3)N
ACDLabs 10.04O=C(NC(C(=O)Nc2ccc1c(cccc1)c2)CCCNC(=[N@H])N)C(N)Cc3ccccc3
Name:N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE
ChEMBL: CHEMBL56252
ZINC: ZINC000027738213
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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