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BioLiP

PDB CCD ID: WBE
Number of entries in BioLiP: 1
Chemical formula: C34 H37 Cl2 F N10 O3
InChI: InChI=1S/C34H37Cl2FN10O3/c35-24-9-8-22(27(36)17-24)16-29(44-31(49)28(39)15-21-4-1-2-5-23(21)19-38)32(50)43-26(14-20-6-10-25(37)11-7-20)18-30(48)41-12-3-13-42-34-45-33(40)46-47-34/h1-2,4-11,17,26,28-29H,3,12-16,18,39H2,(H,41,48)(H,43,50)(H,44,49)(H4,40,42,45,46,47)/t26-,28+,29+/m0/s1
InChIKey: GOXLDBPLZBPIRM-WIIGKZCBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCCNc3[nH]c(N)nn3)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C[C@H](C(=O)N[C@H](Cc2ccc(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3)F)CC(=O)NCCCNc4[nH]c(nn4)N)N)C#N
CACTVS 3.385N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCCNc3[nH]c(N)nn3)Cc4ccc(F)cc4
ACDLabs 12.01N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCNc1nnc(N)[NH]1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl)C(=O)NC(Cc3ccc(cc3)F)CC(=O)NCCCNc4[nH]c(nn4)N)N)C#N
Name:2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide
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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