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BioLiP

PDB CCD ID: EW9
Number of entries in BioLiP: 2
Chemical formula: C27 H46 N4 O10 S
InChI: InChI=1S/C27H46N4O10S/c1-16(2)12-19(22(33)29-20(23(34)42(37,38)39)13-17-6-9-28-21(17)32)30-24(35)40-18-14-27(15-18)7-10-31(11-8-27)25(36)41-26(3,4)5/h16-20,23,34H,6-15H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)(H,37,38,39)/t17-,19-,20-,23-/m0/s1
InChIKey: UCJPXTXBXDDVDN-UDSSINMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)OC(C)(C)C
ACDLabs 12.01O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)OC(C)(C)C)C1)C(O)S(=O)(=O)O
CACTVS 3.385CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)OC(C)(C)C)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O
CACTVS 3.385CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)C(=O)OC(C)(C)C)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
Name:(1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
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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