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BioLiP

PDB CCD ID: WX5
Number of entries in BioLiP: 1
Chemical formula: C26 H35 Cl N6 O5 S
InChI: InChI=1S/C26H35ClN6O5S/c27-21-11-10-19(16-34)20(14-21)15-31-24(35)23-9-5-13-33(23)25(36)22(8-4-12-30-26(28)29)32-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,32,34H,4-5,8-9,12-13,15-17H2,(H,31,35)(H4,28,29,30)/t22-,23+/m1/s1
InChIKey: LWHZTVPXBHYWTP-PKTZIBPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NCc3cc(ccc3CO)Cl
OpenEye OEToolkits 1.7.6[H]/N=C(\N)/NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CO)Cl)NS(=O)(=O)Cc3ccccc3
CACTVS 3.385NC(=N)NCCC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CO
CACTVS 3.385NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CO
Name:(2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
ZINC: ZINC000584905743
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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