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BioLiP

PDB CCD ID: I54
Number of entries in BioLiP: 1
Chemical formula: C21 H30 Cl N3 O8 S
InChI: InChI=1S/C21H30ClN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,12-13,16-17,20,28H,7-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,16-,17-,20?/m0/s1
InChIKey: VHSJYWSZMIFGBF-GSVKDTAISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2Cl
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCc2ccccc2Cl
CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
CACTVS 3.385CC(C)C[CH](NC(=O)OCc1ccccc1Cl)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
ACDLabs 12.01CC(C)CC(NC(=O)OCc1ccccc1Cl)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
Name:(1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
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)(download the PDF file).
  • 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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