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BioLiP

PDB CCD ID: W48
Number of entries in BioLiP: 1
Chemical formula: C24 H32 Cl N3 O8 S
InChI: InChI=1S/C24H32ClN3O8S/c25-18-8-4-7-16(11-18)14-36-24(32)28-19(12-15-5-2-1-3-6-15)22(30)27-20(23(31)37(33,34)35)13-17-9-10-26-21(17)29/h4,7-11,15,17,19-20,23,31H,1-3,5-6,12-14H2,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t17-,19-,20-,23-/m0/s1
InChIKey: DXPXOBKGTKNZHP-UDSSINMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)COC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3C=CNC3=O)[C@H](O)S(=O)(=O)O
CACTVS 3.385O[C@H]([C@H](C[C@@H]1C=CNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3)[S](O)(=O)=O
ACDLabs 12.01O=C1NC=CC1CC(NC(=O)C(CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)S(=O)(=O)O
CACTVS 3.385O[CH]([CH](C[CH]1C=CNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)COC(=O)NC(CC2CCCCC2)C(=O)NC(CC3C=CNC3=O)C(O)S(=O)(=O)O
Name:(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-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).
  • 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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