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BioLiP

PDB CCD ID: YJ2
Number of entries in BioLiP: 1
Chemical formula: C25 H25 Br Cl N3 O4 S
InChI: InChI=1S/C25H25BrClN3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
InChIKey: JULPOVZLNNTNGB-OIRADOGLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Clc1ccccc1[S](=O)(=O)[CH]2C[CH](N(C2)C(=O)C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N
ACDLabs 12.01O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Br)cc3)CC4)C5
CACTVS 3.370Clc1ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N
OpenEye OEToolkits 1.7.2c1ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)c4ccc(cc4)Br)C(=O)NC5(CC5)C=N)Cl
OpenEye OEToolkits 1.7.2c1ccc(c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(cc4)Br)C(=O)NC5(CC5)C=N)Cl
Name:(2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-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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