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BioLiP

PDB CCD ID: FHS
Number of entries in BioLiP: 3
Chemical formula: C30 H44 N4 O9 S
InChI: InChI=1S/C30H44N4O9S/c1-19(2)14-23(27(37)32-24(28(38)44(40,41)42)16-21-8-11-31-26(21)36)33-29(39)43-22-17-30(18-22)9-12-34(13-10-30)25(35)15-20-6-4-3-5-7-20/h3-7,19,21-24,28,38H,8-18H2,1-2H3,(H,31,36)(H,32,37)(H,33,39)(H,40,41,42)/t21-,23-,24-,28-/m0/s1
InChIKey: YKVWDIALSLITCN-GLIKCIFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)Cc3ccccc3)C1)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O
ACDLabs 12.01O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)Cc2ccccc2)C1)C(O)S(=O)(=O)O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)Cc4ccccc4
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)Cc4ccccc4
CACTVS 3.385CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)C(=O)Cc3ccccc3)C1)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O
Name:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}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)(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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