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BioLiP

PDB CCD ID: WEX
Number of entries in BioLiP: 1
Chemical formula: C37 H36 Cl2 F N5 O3
InChI: InChI=1S/C37H36Cl2FN5O3/c38-29-13-12-27(32(39)21-29)20-34(45-36(47)33(42)19-26-8-4-5-9-28(26)23-41)37(48)44-31(18-25-10-14-30(40)15-11-25)22-35(46)43-17-16-24-6-2-1-3-7-24/h1-15,21,31,33-34H,16-20,22,42H2,(H,43,46)(H,44,48)(H,45,47)/t31-,33+,34+/m0/s1
InChIKey: YIUXVFOFZWYOTC-HEAIWMBWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCNC(=O)CC(Cc2ccc(cc2)F)NC(=O)C(Cc3ccc(cc3Cl)Cl)NC(=O)C(Cc4ccccc4C#N)N
CACTVS 3.385N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCc3ccccc3)Cc4ccc(F)cc4
ACDLabs 12.01Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCc1ccccc1
CACTVS 3.385N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCc3ccccc3)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCNC(=O)C[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](Cc3ccc(cc3Cl)Cl)NC(=O)[C@@H](Cc4ccccc4C#N)N
Name:2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(2-phenylethyl)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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