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BioLiP

PDB CCD ID: KKW
Number of entries in BioLiP: 3
Chemical formula: C22 H23 Cl N4 O S
InChI: InChI=1S/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/t17-,19-/m1/s1
InChIKey: YMNUWCFQVRYQGA-IEBWSBKVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(c1)[CH]2CN[CH](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45
CACTVS 3.385Clc1cccc(c1)[C@H]2CN[C@H](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)[C@@H]2C[C@@H](NC2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C2CC(NC2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5
Name:[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone
ChEMBL: CHEMBL5199411
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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