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BioLiP

PDB CCD ID: ACF
Number of entries in BioLiP: 1
Chemical formula: C18 H24 Cl N3 O4
InChI: InChI=1S/C18H24ClN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,9-10,20H2,(H,24,25)/t12-,13+,15+/m1/s1
InChIKey: DUMYZIXJYDQLTO-IPYPFGDCSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)c3cc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c(Cl)cc3
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)OCC2CCC(N2)C(=O)N3CCCC3CN)Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)OC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)Cl
CACTVS 3.341NC[CH]1CCCN1C(=O)[CH]2CC[CH](COc3cc(ccc3Cl)C(O)=O)N2
CACTVS 3.341NC[C@@H]1CCCN1C(=O)[C@@H]2CC[C@H](COc3cc(ccc3Cl)C(O)=O)N2
Name:3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID
ChEMBL: CHEMBL1230804
ZINC: ZINC000024802898
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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