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BioLiP

PDB CCD ID: ADF
Number of entries in BioLiP: 1
Chemical formula: C22 H33 N3 O4
InChI: InChI=1S/C22H33N3O4/c1-22(2,3)17-11-14(21(27)28)6-9-19(17)29-13-15-7-8-18(24-15)20(26)25-10-4-5-16(25)12-23/h6,9,11,15-16,18,24H,4-5,7-8,10,12-13,23H2,1-3H3,(H,27,28)/t15-,16+,18+/m1/s1
InChIKey: HSZIDSCIKNQFGX-RYRKJORJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(ccc1OCC2CCC(N2)C(=O)N3CCCC3CN)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(ccc1OC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)C(=O)O
ACDLabs 10.04O=C(O)c3ccc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c(c3)C(C)(C)C
CACTVS 3.341CC(C)(C)c1cc(ccc1OC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)C(O)=O
CACTVS 3.341CC(C)(C)c1cc(ccc1OC[CH]2CC[CH](N2)C(=O)N3CCC[CH]3CN)C(O)=O
Name:4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID
ChEMBL: CHEMBL1230826
ZINC: ZINC000024802897
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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