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BioLiP

PDB CCD ID: WCZ
Number of entries in BioLiP: 1
Chemical formula: C37 H44 Cl2 F N7 O3
InChI: InChI=1S/C37H44Cl2FN7O3/c1-46-15-17-47(18-16-46)14-4-13-43-35(48)23-31(19-25-7-11-30(40)12-8-25)44-37(50)34(21-27-9-10-29(38)22-32(27)39)45-36(49)33(42)20-26-5-2-3-6-28(26)24-41/h2-3,5-12,22,31,33-34H,4,13-21,23,42H2,1H3,(H,43,48)(H,44,50)(H,45,49)/t31-,33+,34+/m0/s1
InChIKey: IZNMENYKHLOWEH-HEAIWMBWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)CCCNC(=O)C[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](Cc3ccc(cc3Cl)Cl)NC(=O)[C@@H](Cc4ccccc4C#N)N
OpenEye OEToolkits 2.0.7CN1CCN(CC1)CCCNC(=O)CC(Cc2ccc(cc2)F)NC(=O)C(Cc3ccc(cc3Cl)Cl)NC(=O)C(Cc4ccccc4C#N)N
CACTVS 3.385CN1CCN(CCCNC(=O)C[CH](Cc2ccc(F)cc2)NC(=O)[CH](Cc3ccc(Cl)cc3Cl)NC(=O)[CH](N)Cc4ccccc4C#N)CC1
CACTVS 3.385CN1CCN(CCCNC(=O)C[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)[C@H](N)Cc4ccccc4C#N)CC1
ACDLabs 12.01N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCN1CCN(C)CC1
Name:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)propyl]amino}-4-oxobutan-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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