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BioLiP

PDB CCD ID: 30Q
Number of entries in BioLiP: 2
Chemical formula: C27 H39 N O3 S
InChI: InChI=1S/C27H39NO3S/c1-5-24(30)28-14-15-32-25(31)17(2)21-8-9-22-20-7-6-18-16-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h10,12,16-17,20-23H,5-9,11,13-15H2,1-4H3,(H,28,30)/t17-,20-,21+,22-,23-,26-,27+/m0/s1
InChIKey: NPTBAEOEUMZYQL-CTKPXJAYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(=O)NCCSC(=O)C(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C
OpenEye OEToolkits 1.7.6CCC(=O)NCCSC(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
ACDLabs 12.01O=C(SCCNC(=O)CC)C(C3CCC4C2CCC1=CC(=O)C=CC1(C2CCC34C)C)C
CACTVS 3.385CCC(=O)NCCSC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
CACTVS 3.385CCC(=O)NCCSC(=O)[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C
Name:S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)
ZINC: ZINC000098208368
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).
  • 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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