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BioLiP

PDB CCD ID: M40
Number of entries in BioLiP: 3
Chemical formula: C24 H35 N3 O8 S
InChI: InChI=1S/C24H35N3O8S/c28-21-18(11-12-25-21)14-20(23(30)36(32,33)34)26-22(29)19(13-16-7-3-1-4-8-16)27-24(31)35-15-17-9-5-2-6-10-17/h2,5-6,9-10,16,18-20,23,30H,1,3-4,7-8,11-15H2,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t18-,19?,20?,23?/m0/s1
InChIKey: JRFNCWJMGHZHFL-VJWVULDSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)=O
CACTVS 3.385OC([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)C(O)S(=O)(=O)O
OpenEye OEToolkits 1.9.2c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(O)S(=O)(=O)O
ACDLabs 12.01O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC3CCCCC3
Name:(1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}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).
  • 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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