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BioLiP

PDB CCD ID: UA9
Number of entries in BioLiP: 1
Chemical formula: C40 H56 N4 O7
InChI: InChI=1S/C40H56N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-18,25-28,31-33,35H,19-24H2,1-8H3,(H,41,47)(H,42,48)/t28-,31-,32-,33-,35-/m0/s1
InChIKey: WESAHNJMKCXPAC-WEHFJZMFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC1=CC(=O)N([C@H]1Cc2ccccc2)C(=O)CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc3ccccc3)N(C)C
OpenEye OEToolkits 2.0.7C[C@@H](CCC(=O)N1[C@H](C(=CC1=O)OC)Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc3ccccc3)N(C)C
CACTVS 3.385COC1=CC(=O)N([CH]1Cc2ccccc2)C(=O)CC[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)OC(=O)[CH](Cc3ccccc3)N(C)C
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(C)CCC(=O)N1C(C(=CC1=O)OC)Cc2ccccc2)NC(=O)C(CC(C)C)OC(=O)C(Cc3ccccc3)N(C)C
Name:[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate
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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