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BioLiP

PDB CCD ID: L4X
Number of entries in BioLiP: 1
Chemical formula: C31 H36 N4 O3
InChI: InChI=1S/C31H36N4O3/c1-23-16-18-25(19-17-23)20-28(30(37)32-2)35-31(38)27(15-9-14-24-10-5-3-6-11-24)34-29(36)22-33-21-26-12-7-4-8-13-26/h3-14,16-19,27-28,33H,15,20-22H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b14-9+/t27-,28+/m1/s1
InChIKey: RVVSAVHSOSLVLN-CFHHOXAGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C[C@@H](C(=O)NC)NC(=O)[C@@H](C/C=C/c2ccccc2)NC(=O)CNCc3ccccc3
CACTVS 3.385CNC(=O)[CH](Cc1ccc(C)cc1)NC(=O)[CH](CC=Cc2ccccc2)NC(=O)CNCc3ccccc3
CACTVS 3.385CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](C/C=C/c2ccccc2)NC(=O)CNCc3ccccc3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CC(C(=O)NC)NC(=O)C(CC=Cc2ccccc2)NC(=O)CNCc3ccccc3
ACDLabs 12.01CNC(=O)C(Cc1ccc(C)cc1)NC(=O)C(C/C=C/c1ccccc1)NC(=O)CNCc1ccccc1
Name:Nalpha-{(2R,4E)-2-[(N-benzylglycyl)amino]-5-phenylpent-4-enoyl}-N,4-dimethyl-L-phenylalaninamide
ChEMBL: CHEMBL5191076
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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