SEQ2FUN

BioLiP

PDB CCD ID: A1D8T
Number of entries in BioLiP: 1
Chemical formula: C30 H40 N6 O6
InChI: InChI=1S/C30H40N6O6/c1-29(2)15-32-25(38)20-11-17(24(37)34-20)10-18(12-31)33-26(39)22-21-19(30(21,3)4)13-36(22)27(40)23(29)35-28(41)42-14-16-8-6-5-7-9-16/h5-9,12,17-23,31H,10-11,13-15H2,1-4H3,(H,32,38)(H,33,39)(H,34,37)(H,35,41)/b31-12+/t17-,18-,19-,20-,21-,22-,23+/m0/s1
InChIKey: DJPAHHWHKANOFU-BXRCACEASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CNC(=O)C2CC(CC(NC(=O)C3C4C(C4(C)C)CN3C(=O)C1NC(=O)OCc5ccccc5)C=N)C(=O)N2)C
OpenEye OEToolkits 2.0.7[H]/N=C/[C@@H]1C[C@H]2C[C@@H](C(=O)NCC([C@@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N1)C4(C)C)NC(=O)OCc5ccccc5)(C)C)NC2=O
CACTVS 3.385CC1(C)CNC(=O)[C@@H]2C[C@H](C[C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)OCc5ccccc5)C4(C)C)C=N)C(=O)N2
CACTVS 3.385CC1(C)CNC(=O)[CH]2C[CH](C[CH](NC(=O)[CH]3[CH]4[CH](CN3C(=O)[CH]1NC(=O)OCc5ccccc5)C4(C)C)C=N)C(=O)N2
Name:CG-1039
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).