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BioLiP

PDB CCD ID: R4J
Number of entries in BioLiP: 2
Chemical formula: C23 H23 Cl2 N3 O4 S
InChI: InChI=1S/C23H23Cl2N3O4S/c24-11-23(31,12-29)19-10-17-21(33-19)15(1-2-27-17)16-9-14(25)7-13-8-18(32-20(13)16)22(30)28-5-3-26-4-6-28/h1-2,7,9-10,18,26,29,31H,3-6,8,11-12H2/t18-,23+/m1/s1
InChIKey: QPYNPPDGRISUAE-JPYJTQIMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(Cl)cc(c1ccnc2cc(C(CO)(CCl)O)sc12)c3OC(Cc3c4)C(N5CCNCC5)=O
OpenEye OEToolkits 2.0.7c1cnc2cc(sc2c1c3cc(cc4c3OC(C4)C(=O)N5CCNCC5)Cl)C(CO)(CCl)O
OpenEye OEToolkits 2.0.7c1cnc2cc(sc2c1c3cc(cc4c3O[C@H](C4)C(=O)N5CCNCC5)Cl)[C@@](CO)(CCl)O
CACTVS 3.385OC[C@@](O)(CCl)c1sc2c(c1)nccc2c3cc(Cl)cc4C[C@@H](Oc34)C(=O)N5CCNCC5
CACTVS 3.385OC[C](O)(CCl)c1sc2c(c1)nccc2c3cc(Cl)cc4C[CH](Oc34)C(=O)N5CCNCC5
Name:[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
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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