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BioLiP

PDB CCD ID: VOX
Number of entries in BioLiP: 7
Chemical formula: C35 H52 N6 O6
InChI: InChI=1S/C35H52N6O6/c1-23-10-15-27(16-11-23)40-41-28-17-13-26(14-18-28)8-6-4-5-7-9-32(45)39-33(25(3)42)35(47)38-30-22-29(43)20-21-36-31(44)19-12-24(2)37-34(30)46/h10-11,13-18,24-25,29-30,33,40-43H,4-9,12,19-22H2,1-3H3,(H,36,44)(H,37,46)(H,38,47)(H,39,45)/t24-,25+,29-,30-,33-/m0/s1
InChIKey: RLZPHOGHHZBJIN-RPQORNJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)NNc2ccc(cc2)CCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3C[C@H](CCNC(=O)CC[C@@H](NC3=O)C)O
CACTVS 3.385C[C@@H](O)[C@H](NC(=O)CCCCCCc1ccc(NNc2ccc(C)cc2)cc1)C(=O)N[C@H]3C[C@@H](O)CCNC(=O)CC[C@H](C)NC3=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)NNc2ccc(cc2)CCCCCCC(=O)NC(C(C)O)C(=O)NC3CC(CCNC(=O)CCC(NC3=O)C)O
CACTVS 3.385C[CH](O)[CH](NC(=O)CCCCCCc1ccc(NNc2ccc(C)cc2)cc1)C(=O)N[CH]3C[CH](O)CCNC(=O)CC[CH](C)NC3=O
Name:~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-7-[4-[2-(4-methylphenyl)hydrazinyl]phenyl]heptanamide
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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