SEQ2FUN

BioLiP

PDB CCD ID: 9MX
Number of entries in BioLiP: 1
Chemical formula: C28 H38 N6 O6 S
InChI: InChI=1S/C28H38N6O6S/c1-18-10-12-34(24(13-18)27(37)38)26(36)23(15-25(35)31-16-19-5-4-11-33(17-19)28(29)30)32-41(39,40)22-9-8-20-6-2-3-7-21(20)14-22/h2-3,6-9,14,18-19,23-24,32H,4-5,10-13,15-17H2,1H3,(H3,29,30)(H,31,35)(H,37,38)/t18-,19+,23+,24-/m1/s1
InChIKey: BPPNPBQJRWCUDE-RJADORODSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CCN(C(C1)C(=O)O)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.370C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\N1CCC[C@H](C1)CNC(=O)C[C@@H](C(=O)N2CC[C@H](C[C@@H]2C(=O)O)C)NS(=O)(=O)c3ccc4ccccc4c3
ACDLabs 12.01O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)CC(=O)NCC4CCCN(C(=[N@H])N)C4
CACTVS 3.370C[CH]1CCN([CH](C1)C(O)=O)C(=O)[CH](CC(=O)NC[CH]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
Name:(R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid
ChEMBL: CHEMBL126238
ZINC: ZINC000027307653
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).