SEQ2FUN

BioLiP

PDB CCD ID: UZ9
Number of entries in BioLiP: 0
Chemical formula: C30 H50 N2 O4
InChI: InChI=1S/C30H50N2O4/c1-19(7-12-27(34)32-17-5-4-6-26(31)28(35)36)23-10-11-24-22-9-8-20-18-21(33)13-15-29(20,2)25(22)14-16-30(23,24)3/h19-20,22-26H,4-18,31H2,1-3H3,(H,32,34)(H,35,36)/t19-,20-,22+,23-,24+,25+,26+,29+,30-/m1/s1
InChIKey: NZNFUUCLWNSFAF-HLKVRRRCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](CCC(=O)NCCCC[CH](N)C(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.5.0C[C@H](CCC(=O)NCCCC[C@@H](C(=O)O)N)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
CACTVS 3.341C[C@H](CCC(=O)NCCCC[C@H](N)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04O=C(O)C(N)CCCCNC(=O)CCC(C1CCC2C1(C)CCC4C2CCC3CC(=O)CCC34C)C
OpenEye OEToolkits 1.5.0CC(CCC(=O)NCCCCC(C(=O)O)N)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
Name:(2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXOHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL}AMINO)HEXANOIC ACID
ZINC: ZINC000058649982
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).