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BioLiP

PDB CCD ID: XU3
Number of entries in BioLiP: 1
Chemical formula: C23 H23 Cl2 N3 O4 S2
InChI: InChI=1S/C23H23Cl2N3O4S2/c24-15-3-1-2-4-17(15)34(31,32)14-11-16(20(29)27-22(13-26)7-8-22)28(12-14)21(30)23(9-10-23)18-5-6-19(25)33-18/h1-6,13-14,16,26H,7-12H2,(H,27,29)/b26-13+/t14-,16+/m1/s1
InChIKey: UKVPZPACPGTUIO-UPJLJTPPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Clc1sc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
ACDLabs 10.04Clc1sc(cc1)C5(C(=O)N4C(C(=O)NC2(C=[N@H])CC2)CC(S(=O)(=O)c3ccccc3Cl)C4)CC5
OpenEye OEToolkits 1.6.1[H]N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4ccc(s4)Cl)S(=O)(=O)c5ccccc5Cl
OpenEye OEToolkits 1.6.1[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)c4ccc(s4)Cl)S(=O)(=O)c5ccccc5Cl
CACTVS 3.352Clc1sc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
Name:(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
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)(download the PDF file).
  • 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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