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BioLiP

PDB CCD ID: XMD
Number of entries in BioLiP: 1
Chemical formula: C28 H31 Cl N4 O5 S
InChI: InChI=1S/C28H31ClN4O5S/c1-2-38-28(35)26-18-32(39(36,37)25-6-4-21-15-23(29)5-3-22(21)16-25)19-27(34)33(26)17-20-9-13-31(14-10-20)24-7-11-30-12-8-24/h3-8,11-12,15-16,20,26H,2,9-10,13-14,17-19H2,1H3/t26-/m1/s1
InChIKey: BVVKZWAFUVRXPJ-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)C1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl
CACTVS 3.341CCOC(=O)[CH]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
OpenEye OEToolkits 1.5.0CCOC(=O)[C@H]1C[N@](CC(=O)N1CC2CCN(CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl
ACDLabs 10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(C(=O)OCC)N(C(=O)C3)CC5CCN(c4ccncc4)CC5
CACTVS 3.341CCOC(=O)[C@H]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
Name:(2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER
ZINC: ZINC000003981151
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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