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BioLiP

PDB CCD ID: M34
Number of entries in BioLiP: 1
Chemical formula: C26 H35 Cl N4 O4 S
InChI: InChI=1S/C26H35ClN4O4S/c1-18(2)13-23(30-36(34,35)17-19-7-4-3-5-8-19)26(33)31-12-6-9-24(31)25(32)29-16-21-14-22(27)11-10-20(21)15-28/h3-5,7-8,10-11,14,18,23-24,30H,6,9,12-13,15-17,28H2,1-2H3,(H,29,32)/t23-,24+/m1/s1
InChIKey: ZOCNINZHZQAUIH-RPWUZVMVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
CACTVS 3.370CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN
OpenEye OEToolkits 1.7.2CC(C)C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
CACTVS 3.370CC(C)C[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)CC(C)C)CCC3
Name:N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
ChEMBL: CHEMBL2152429
ZINC: ZINC000095580483
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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