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BioLiP

PDB CCD ID: TG0
Number of entries in BioLiP: 4
Chemical formula: C24 H26 N4 O3 S
InChI: InChI=1S/C24H26N4O3S/c1-14-19(4-3-5-20(14)25)24(31)28-12-18(29)10-21(28)23(30)26-11-16-6-8-17(9-7-16)22-15(2)27-13-32-22/h3-9,13,18,21,29H,10-12,25H2,1-2H3,(H,26,30)/t18-,21+/m1/s1
InChIKey: AFUSGLDYQSDIEU-NQIIRXRSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)c4cccc(N)c4C)cc2
OpenEye OEToolkits 1.9.2Cc1c(cccc1N)C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O
ACDLabs 12.01O=C(c1cccc(N)c1C)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4
OpenEye OEToolkits 1.9.2Cc1c(cccc1N)C(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O
CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)c4cccc(N)c4C)cc2
Name:(2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
ChEMBL: CHEMBL3260851
ZINC: ZINC000098209448
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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