SEQ2FUN

BioLiP

PDB CCD ID: H6F
Number of entries in BioLiP: 1
Chemical formula: C30 H40 N4 O5
InChI: InChI=1S/C30H40N4O5/c1-18(2)14-25(29(38)32-24(17-35)16-22-10-7-13-31-27(22)36)33-30(39)26(19(3)4)34-28(37)23-12-11-20-8-5-6-9-21(20)15-23/h5-6,8-9,11-12,15,17-19,22,24-26H,7,10,13-14,16H2,1-4H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)/t22-,24-,25-,26-/m0/s1
InChIKey: VUMQTHGFOAZOLH-GKXKVECMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)NC(=O)[C@H](C(C)C)NC(=O)c2ccc3ccccc3c2
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C(C(C)C)NC(=O)c2ccc3ccccc3c2
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)c1ccc2ccccc2c1)C(C)C)C(=O)N[CH](C[CH]3CCCNC3=O)C=O
Name:~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide
ChEMBL: CHEMBL5203574
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).