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BioLiP

PDB CCD ID: P46
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N5 O6 S
InChI: InChI=1S/C23H27N5O6S/c24-19(11-22(25)31)23(32)27-7-5-16(6-8-27)26-17-2-1-14-12-28(13-15(14)9-17)35(33,34)21-4-3-18(29)10-20(21)30/h1-4,9-10,12-13,16,19,26,29-30H,5-8,11,24H2,(H2,25,31)/t19-/m0/s1
InChIKey: HAMJZOUVHDEUSM-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cc(c(cc1)S(=O)(=O)n3cc2cc(ccc2c3)NC4CCN(C(C(CC(=O)N)N)=O)CC4)O)O
OpenEye OEToolkits 2.0.4c1cc2cn(cc2cc1NC3CCN(CC3)C(=O)C(CC(=O)N)N)S(=O)(=O)c4ccc(cc4O)O
OpenEye OEToolkits 2.0.4c1cc2cn(cc2cc1NC3CCN(CC3)C(=O)[C@H](CC(=O)N)N)S(=O)(=O)c4ccc(cc4O)O
CACTVS 3.385N[CH](CC(N)=O)C(=O)N1CCC(CC1)Nc2ccc3cn(cc3c2)[S](=O)(=O)c4ccc(O)cc4O
CACTVS 3.385N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc2ccc3cn(cc3c2)[S](=O)(=O)c4ccc(O)cc4O
Name:(3S)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2H-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide
ZINC: ZINC000584905678
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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