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BioLiP

PDB CCD ID: AA9
Number of entries in BioLiP: 1
Chemical formula: C35 H47 N5 O5 S
InChI: InChI=1S/C35H47N5O5S/c1-4-36-29-21-27(22-31(23-29)40(46(3,44)45)30-18-12-7-13-19-30)35(43)39-32(20-26-14-8-5-9-15-26)33(41)24-37-25(2)34(42)38-28-16-10-6-11-17-28/h5,7-9,12-15,18-19,21-23,25,28,32-33,36-37,41H,4,6,10-11,16-17,20,24H2,1-3H3,(H,38,42)(H,39,43)/t25-,32-,33+/m0/s1
InChIKey: SMMANAWVXZZNER-DZMJNENTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCNc1cc(cc(c1)N(c2ccccc2)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(CNC(C)C(=O)NC4CCCCC4)O
OpenEye OEToolkits 1.6.1CCNc1cc(cc(c1)N(c2ccccc2)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H](C)C(=O)NC4CCCCC4)O
CACTVS 3.352CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)N(c4ccccc4)[S](C)(=O)=O
CACTVS 3.352CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](C)C(=O)NC3CCCCC3)N(c4ccccc4)[S](C)(=O)=O
ACDLabs 10.04O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cc(NCC)cc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C
Name:N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
ChEMBL: CHEMBL1210359
ZINC: ZINC000003987493
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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