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BioLiP

PDB CCD ID: WD6
Number of entries in BioLiP: 1
Chemical formula: C32 H30 Cl2 F N5 O3
InChI: InChI=1S/C32H30Cl2FN5O3/c1-2-13-38-30(41)18-26(14-20-7-11-25(35)12-8-20)39-32(43)29(16-22-9-10-24(33)17-27(22)34)40-31(42)28(37)15-21-5-3-4-6-23(21)19-36/h1,3-12,17,26,28-29H,13-16,18,37H2,(H,38,41)(H,39,43)(H,40,42)/t26-,28+,29+/m0/s1
InChIKey: MOLWDJQRPLMKDR-WIIGKZCBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCC#C
CACTVS 3.385N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCC#C)Cc3ccc(F)cc3
CACTVS 3.385N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCC#C)Cc3ccc(F)cc3
OpenEye OEToolkits 2.0.7C#CCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N
OpenEye OEToolkits 2.0.7C#CCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N
Name:2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-2-yl}-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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