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BioLiP

PDB CCD ID: UAC
Number of entries in BioLiP: 1
Chemical formula: C45 H65 Cl N8 O6
InChI: InChI=1S/C45H65ClN8O6/c1-29(43(59)52(22-19-45(7,8)9)33(5)42(58)51-23-20-47-21-24-51)49(10)41(57)32(4)54(28-36-26-48-39-25-37(46)17-18-38(36)39)44(60)30(2)50(11)40(56)31(3)53(34(6)55)27-35-15-13-12-14-16-35/h12-18,25-26,29-33,47-48H,19-24,27-28H2,1-11H3/t29-,30-,31-,32-,33-/m0/s1
InChIKey: GPZUKWJTFXMPJR-ZTTXAYQISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N1CCNCC1)N(CCC(C)(C)C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc2c[nH]c3c2ccc(c3)Cl)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc4ccccc4)C(=O)C
OpenEye OEToolkits 2.0.7CC(C(=O)N1CCNCC1)N(CCC(C)(C)C)C(=O)C(C)N(C)C(=O)C(C)N(Cc2c[nH]c3c2ccc(c3)Cl)C(=O)C(C)N(C)C(=O)C(C)N(Cc4ccccc4)C(=O)C
CACTVS 3.385C[C@H](N(C)C(=O)[C@H](C)N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc3ccccc3)C(C)=O)C(=O)N(CCC(C)(C)C)[C@@H](C)C(=O)N4CCNCC4
CACTVS 3.385C[CH](N(C)C(=O)[CH](C)N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[CH](C)N(C)C(=O)[CH](C)N(Cc3ccccc3)C(C)=O)C(=O)N(CCC(C)(C)C)[CH](C)C(=O)N4CCNCC4
Name:(2S)-2-[[(2S)-2-[(6-chloranyl-1H-indol-3-yl)methyl-[(2S)-2-[[(2S)-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-N-(3,3-dimethylbutyl)-N-[(2S)-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide
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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