SEQ2FUN

BioLiP

PDB CCD ID: 32U
Number of entries in BioLiP: 3
Chemical formula: C22 H28 N5 O2
InChI: InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+1/t18-,19+/m1/s1
InChIKey: VZFTWWJAUZOJDH-MOPGFXCFSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=[NH2+]
ACDLabs 12.01O=C(NCc1ccc(C(=[NH2+])\\N)cc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
CACTVS 3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=[NH2+]
OpenEye OEToolkits 1.7.5c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=[NH2+])N)N
OpenEye OEToolkits 1.7.5c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=[NH2+])N)N
Name:D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide
DrugBank: DB07005
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).