SEQ2FUN

BioLiP

PDB CCD ID: GI9
Number of entries in BioLiP: 1
Chemical formula: C35 H47 N7 O5
InChI: InChI=1S/C35H47N7O5/c1-22(25-21-37-26-12-6-5-11-24(25)26)30(31(43)38-28(14-9-10-18-36)32(44)47-35(2,3)4)40-33(45)41-19-16-23(17-20-41)42-29-15-8-7-13-27(29)39-34(42)46/h5-8,11-13,15,21-23,28,30,37H,9-10,14,16-20,36H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t22-,28-,30+/m0/s1
InChIKey: WFCIXKAZBUIFTR-PKIMSIDOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]([C@@H](NC(=O)N1CCC(CC1)N2C(=O)Nc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)c4c[nH]c5ccccc45
CACTVS 3.385C[CH]([CH](NC(=O)N1CCC(CC1)N2C(=O)Nc3ccccc23)C(=O)N[CH](CCCCN)C(=O)OC(C)(C)C)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7C[C@@H](c1c[nH]c2c1cccc2)[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)NC(=O)N3CCC(CC3)N4c5ccccc5NC4=O
OpenEye OEToolkits 2.0.7CC(c1c[nH]c2c1cccc2)C(C(=O)NC(CCCCN)C(=O)OC(C)(C)C)NC(=O)N3CCC(CC3)N4c5ccccc5NC4=O
Name:tert-butyl (2S)-6-azanyl-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate;
L-054,52
ChEMBL: CHEMBL99895
ZINC: ZINC000004394067
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).