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BioLiP

PDB CCD ID: MEL
Number of entries in BioLiP: 3
Chemical formula: C22 H31 N5 O4
InChI: InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
InChIKey: DKWNMCUOEDMMIN-PKOBYXMFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[CH]2CCN2C(=O)[CH](NCC(O)=O)C3CCCCC3)cc1
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)O)C2CCCCC2)CC3
OpenEye OEToolkits 1.5.0c1cc(ccc1CNC(=O)C2CCN2C(=O)C(C3CCCCC3)NCC(=O)O)C(=N)N
OpenEye OEToolkits 1.5.0c1cc(ccc1CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)O)C(=N)N
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C3CCCCC3)cc1
Name:[((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO)CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)AMINO]ACETIC ACID;
MELAGATRAN (ASTRA-ZENECA)
ChEMBL: CHEMBL266349
DrugBank: DB13616
ZINC: ZINC000003809827
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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