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BioLiP

PDB CCD ID: W0B
Number of entries in BioLiP: 1
Chemical formula: C29 H35 N3 O5
InChI: InChI=1S/C29H35N3O5/c1-29(2)22-16-32(24(23(22)29)27(35)31-21(17-33)15-20-13-14-30-26(20)34)28(36)37-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,13-17H2,1-2H3,(H,30,34)(H,31,35)/t20-,21+,22-,23-,24-/m0/s1
InChIKey: CAVDSRURIWFJKC-HTUFRPJOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)OC(c4ccccc4)c5ccccc5
CACTVS 3.385CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)OC(c4ccccc4)c5ccccc5
ACDLabs 12.01O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccccc1)c1ccccc1)C2(C)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)OC(c3ccccc3)c4ccccc4)C(=O)NC(CC5CCNC5=O)CO)C
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)OC(c3ccccc3)c4ccccc4)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C
Name:diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
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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