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BioLiP

PDB CCD ID: XFI
Number of entries in BioLiP: 1
Chemical formula: C33 H42 N4 O5 S
InChI: InChI=1S/C33H42N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,5-7,10-15,18-20,22,24,27,30-31,34,38H,4,8-9,16-17,21,23H2,1-2H3,(H,35,39)(H,36,40)/t24-,30-,31+/m0/s1
InChIKey: PSSKPAZTPVDDNS-RJSONGRPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[CH](NC[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CCCCC4
OpenEye OEToolkits 1.6.1CC(C(=O)NC1CCCCC1)NCC(C(Cc2ccccc2)NC(=O)c3cccc(c3)N(c4ccccc4)S(=O)(=O)C)O
CACTVS 3.352C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CCCCC4
ACDLabs 10.04O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cccc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C
OpenEye OEToolkits 1.6.1C[C@@H](C(=O)NC1CCCCC1)NC[C@H]([C@H](Cc2ccccc2)NC(=O)c3cccc(c3)N(c4ccccc4)S(=O)(=O)C)O
Name:N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE
ChEMBL: CHEMBL1210329
ZINC: ZINC000058603088
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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