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BioLiP

PDB CCD ID: 3SP
Number of entries in BioLiP: 1
Chemical formula: C22 H33 N5 O4 S
InChI: InChI=1S/C22H33N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h8-9,14,16-17,25H,1-7,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1
InChIKey: WWADFOUMUCMPEO-SJORKVTESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCc1sc(cc1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3
OpenEye OEToolkits 1.7.5c1cc(sc1CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)NCC(=O)O)C(=N)N
CACTVS 3.385NC(=N)c1sc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cc1
CACTVS 3.385NC(=N)c1sc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(s1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N
Name:N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE
ChEMBL: CHEMBL377303
ZINC: ZINC000016052025
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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