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BioLiP

PDB CCD ID: 0MJ
Number of entries in BioLiP: 2
Chemical formula: C27 H29 N3 O4 S
InChI: InChI=1S/C27H29N3O4S/c1-18-10-12-21(13-11-18)35(32,33)30-20-14-19(15-28-16-20)27(31)29-17-24-22-6-2-4-8-25(22)34-26-9-5-3-7-23(24)26/h2-13,19-20,24,28,30H,14-17H2,1H3,(H,29,31)/t19-,20+/m0/s1
InChIKey: SOEKUZSTSXYGKH-VQTJNVASSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC[C@H](C2)C(=O)NC[C@H]3c4ccccc4Oc5ccccc35
ACDLabs 12.01O=S(=O)(c1ccc(cc1)C)NC5CC(C(=O)NCC3c4c(Oc2c3cccc2)cccc4)CNC5
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[CH]2CNC[CH](C2)C(=O)NC[CH]3c4ccccc4Oc5ccccc35
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@H](CNC2)C(=O)NCC3c4ccccc4Oc5c3cccc5
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC2CC(CNC2)C(=O)NCC3c4ccccc4Oc5c3cccc5
Name:(3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide
ChEMBL: CHEMBL2322208
ZINC: ZINC000036520222
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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