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BioLiP

PDB CCD ID: N9U
Number of entries in BioLiP: 4
Chemical formula: C20 H27 N5 O6
InChI: InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1
InChIKey: SRRJCHGGTPFZSS-ZBFHGGJFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC(=O)OCCCC)CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)C2=NO[C@H](C2)CC(=O)NC[C@@H](C(=O)O)NC(=O)OCCCC)/N
CACTVS 3.385CCCCOC(=O)N[CH](CNC(=O)C[CH]1CC(=NO1)c2ccc(cc2)C(N)=N)C(O)=O
CACTVS 3.385CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)C(N)=N)C(O)=O
OpenEye OEToolkits 2.0.7CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)c2ccc(cc2)C(=N)N)C(=O)O
Name:Roxifiban;
N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine
ChEMBL: CHEMBL23743
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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