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BioLiP

PDB CCD ID: GQQ
Number of entries in BioLiP: 19
Chemical formula: C29 H44 N6 O5 S
InChI: InChI=1S/C29H44N6O5S/c1-19(2)14-24(34-28(37)25(15-20(3)4)35-29(38)26-18-31-11-12-32-26)27(36)33-23(10-13-41(5,39)40)16-21-6-8-22(17-30)9-7-21/h6-9,11-12,18-20,23-25H,10,13-17,30H2,1-5H3,(H,33,36)(H,34,37)(H,35,38)/t23-,24+,25+/m1/s1
InChIKey: COXIIRGPLZWLTL-DSITVLBTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)c2cnccn2
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)c2cnccn2
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)c1cnccn1)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
Name:~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrazine-2-carboxamide
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)(download the PDF file).
  • 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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