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BioLiP

PDB CCD ID: 0HL
Number of entries in BioLiP: 1
Chemical formula: C26 H26 N4 O4 S3
InChI: InChI=1S/C26H26N4O4S3/c1-34-21-4-2-19-3-5-22(12-20(19)11-21)37(32,33)30(14-17-7-9-35-15-17)23-6-8-29(26(23)31)13-18-10-24(25(27)28)36-16-18/h2-5,7,9-12,15-16,23H,6,8,13-14H2,1H3,(H3,27,28)/t23-/m1/s1
InChIKey: GWOFKCKOEZWDOK-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[CH]4CCN(Cc5csc(c5)C(N)=N)C4=O
ACDLabs 12.01O=S(=O)(c2cc1cc(OC)ccc1cc2)N(Cc3ccsc3)C4C(=O)N(CC4)Cc5cc(sc5)C(=[N@H])N
OpenEye OEToolkits 1.7.6COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc3ccsc3)C4CCN(C4=O)Cc5cc(sc5)C(=N)N
OpenEye OEToolkits 1.7.6[H]/N=C(\c1cc(cs1)CN2CC[C@H](C2=O)N(Cc3ccsc3)S(=O)(=O)c4ccc5ccc(cc5c4)OC)/N
CACTVS 3.370COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[C@@H]4CCN(Cc5csc(c5)C(N)=N)C4=O
Name:4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide
ZINC: ZINC000098207811
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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