SEQ2FUN

BioLiP

PDB CCD ID: 6OV
Number of entries in BioLiP: 1
Chemical formula: C22 H33 N5 O2
InChI: InChI=1S/C22H33N5O2/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/h8-11,15,18-19H,1-7,12-14,23H2,(H3,24,25)(H,26,28)/t18-,19+/m1/s1
InChIKey: MYWRJUDCBHMGKP-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N)C(=N)N
OpenEye OEToolkits 2.0.4[H]/N=C(\c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N)/N
CACTVS 3.385N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
ACDLabs 12.01C3CCCC(CC(C(N1CCCC1C(NCc2ccc(cc2)C(N)=[N@H])=O)=O)N)C3
CACTVS 3.385N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
Name:3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide
ChEMBL: CHEMBL4448453
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).