SEQ2FUN

BioLiP

PDB CCD ID: 6AO
Number of entries in BioLiP: 5
Chemical formula: C19 H23 N3 O
InChI: InChI=1S/C19H23N3O/c1-2-18(21)19(23)22-17(13-20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,20H,2,12,21H2,1H3,(H,22,23)/b20-13+/t17-,18-/m0/s1
InChIKey: ZXBGAEQZJOOPGZ-XYLSPAALSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](N)C(=O)N[CH](Cc1ccc(cc1)c2ccccc2)C=N
ACDLabs 12.01O=C(NC(C=[N@H])Cc1ccc(cc1)c2ccccc2)C(N)CC
OpenEye OEToolkits 1.9.2[H]/N=C/[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](CC)N
CACTVS 3.385CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C=N
OpenEye OEToolkits 1.9.2CCC(C(=O)NC(Cc1ccc(cc1)c2ccccc2)C=N)N
Name:(2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).