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BioLiP

PDB CCD ID: 2SE
Number of entries in BioLiP: 1
Chemical formula: C25 H35 N3 O4 S
InChI: InChI=1S/C25H35N3O4S/c26-33(30,31)23-11-9-22(10-12-23)32-19-5-16-28-17-13-21(14-18-28)25(29,20-6-1-2-7-20)24-8-3-4-15-27-24/h3-4,8-12,15,20-21,29H,1-2,5-7,13-14,16-19H2,(H2,26,30,31)/t25-/m0/s1
InChIKey: NQXVDDGKDJESCO-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)S(=O)(=O)N)O
CACTVS 3.385N[S](=O)(=O)c1ccc(OCCCN2CCC(CC2)[C@@](O)(C3CCCC3)c4ccccn4)cc1
ACDLabs 12.01O=S(=O)(N)c4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4
OpenEye OEToolkits 1.7.6c1ccnc(c1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)S(=O)(=O)N)O
CACTVS 3.385N[S](=O)(=O)c1ccc(OCCCN2CCC(CC2)[C](O)(C3CCCC3)c4ccccn4)cc1
Name:4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide
ZINC: ZINC000098208258
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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