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BioLiP Library

PDB CCD ID: BNH
Number of entries in BioLiP: 1
Chemical formula: C36 H51 N5 O9
InChI: InChI=1S/C36H51N5O9/c1-21(2)20-50-36(49)41-29(24-9-5-3-6-10-24)33(45)39-27(18-23-15-16-23)32(44)38-26(17-22-13-14-22)31(43)34(46)37-19-28(42)40-30(35(47)48)25-11-7-4-8-12-25/h4,7-8,11-12,21-24,26-27,29-30H,3,5-6,9-10,13-20H2,1-2H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26-,27-,29-,30-/m0/s1
InChIKey: VZZMJPCOMQVXJP-ZHTHUIBPSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)CC2CC2)CC3CC3)C(NC(=O)OCC(C)C)C4CCCCC4
OpenEye OEToolkits 1.5.0CC(C)COC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(c4ccccc4)C(=O)O
CACTVS 3.341CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)O
CACTVS 3.341CC(C)COC(=O)N[CH](C1CCCCC1)C(=O)N[CH](CC2CC2)C(=O)N[CH](CC3CC3)C(=O)C(=O)NCC(=O)N[CH](C(O)=O)c4ccccc4
Name:[(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL}-3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL}GLYCYL)AMINO](PHENYL)ACETIC ACID
ZINC: ZINC000003966115
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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