SEQ2FUN

BioLiP

PDB CCD ID: M32
Number of entries in BioLiP: 1
Chemical formula: C23 H29 Cl N4 O4 S
InChI: InChI=1S/C23H29ClN4O4S/c1-16(27-33(31,32)15-17-6-3-2-4-7-17)23(30)28-11-5-8-21(28)22(29)26-14-19-12-20(24)10-9-18(19)13-25/h2-4,6-7,9-10,12,16,21,27H,5,8,11,13-15,25H2,1H3,(H,26,29)/t16-,21+/m1/s1
InChIKey: MAUGNQAVJWFOOZ-IERDGZPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN
ACDLabs 12.01O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
OpenEye OEToolkits 1.7.2CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
OpenEye OEToolkits 1.7.2C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
CACTVS 3.370C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN
Name:N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
ChEMBL: CHEMBL2152427
ZINC: ZINC000095579950
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).