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BioLiP

PDB CCD ID: A1H71
Number of entries in BioLiP: 4
Chemical formula: C31 H49 N5 O7
InChI: InChI=1S/C31H49N5O7/c1-4-5-7-15-27(39)36-29(20(2)38)31(42)34-24-14-10-11-16-33-28(40)18-26(43-21(3)23(32)19-37)25(35-30(24)41)17-22-12-8-6-9-13-22/h6,8-9,12-13,19-21,23-26,29,38H,4-5,7,10-11,14-18,32H2,1-3H3,(H,33,40)(H,34,42)(H,35,41)(H,36,39)/t20-,21-,23-,24+,25+,26-,29+/m1/s1
InChIKey: HOEOOAXICHBHHS-QBMMHFALSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](O[C@H](C)[C@H](N)C=O)[C@H](Cc2ccccc2)NC1=O
CACTVS 3.385CCCCCC(=O)N[CH]([CH](C)O)C(=O)N[CH]1CCCCNC(=O)C[CH](O[CH](C)[CH](N)C=O)[CH](Cc2ccccc2)NC1=O
OpenEye OEToolkits 2.0.7CCCCCC(=O)NC(C(C)O)C(=O)NC1CCCCNC(=O)CC(C(NC1=O)Cc2ccccc2)OC(C)C(C=O)N
OpenEye OEToolkits 2.0.7CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)C[C@H]([C@@H](NC1=O)Cc2ccccc2)O[C@H](C)[C@@H](C=O)N
Name:sybactin derivative;
~{N}-[(2~{S},3~{R})-1-[[(4~{R},5~{S},8~{S})-4-[(2~{R},3~{S})-3-azanyl-4-oxidanylidene-butan-2-yl]oxy-2,7-bis(oxidanylidene)-5-(phenylmethyl)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]hexanamide
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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