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BioLiP Library

PDB CCD ID: A6B
Number of entries in BioLiP: 1
Chemical formula: C27 H44 N4 O3 S
InChI: InChI=1S/C27H44N4O3S/c32-23(8-4-3-7-22-24-21(17-35-22)30-26(34)31-24)28-9-5-1-2-6-10-29-25(33)27-14-18-11-19(15-27)13-20(12-18)16-27/h18-22,24H,1-17H2,(H,28,32)(H,29,33)(H2,30,31,34)/t18-,19+,20-,21-,22-,24-,27-/m0/s1
InChIKey: NNMHABAHPQWWQL-NXADIFAKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1C2CC3CC1CC(C2)(C3)C(=O)NCCCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5
OpenEye OEToolkits 1.7.0C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4)NC(=O)N2
CACTVS 3.370O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCCNC(=O)C35CC4CC(C3)CC(C4)C5
CACTVS 3.370O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
Name:(3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
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)(download the PDF file).
  • 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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