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BioLiP

PDB CCD ID: 378
Number of entries in BioLiP: 2
Chemical formula: C42 H57 N5 O6 S
InChI: InChI=1S/C42H57N5O6S/c1-9-13-30-15-17-31(18-16-30)27-42(52,39(50)44-35(29(3)4)37(48)43-24-10-2)23-12-25-47(46-38(49)36(41(5,6)7)45-40(51)53-8)28-32-19-21-33(22-20-32)34-14-11-26-54-34/h9-11,14-22,26,29,35-36,52H,1-2,12-13,23-25,27-28H2,3-8H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)/t35-,36+,42+/m0/s1
InChIKey: IBNVZQRVRDNWIL-FCSANXPSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2cccs2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2cccs2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O
CACTVS 3.385COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3sccc3)C(C)(C)C
CACTVS 3.385COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3sccc3)C(C)(C)C
Name:methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
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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