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BioLiP

PDB CCD ID: SC6
Number of entries in BioLiP: 2
Chemical formula: C34 H39 F2 N3 O5
InChI: InChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/t27-,29-,30-,31+,32-/m1/s1
InChIKey: KYHYNSQLYDXSNK-MXWGZHRFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC[CH]1CCCN1C(=O)c2cc(C)cc(c2)C(=O)N[CH](Cc3cc(F)cc(F)c3)[CH](O)[CH]4C[CH](CN4)Oc5ccccc5
CACTVS 3.341COC[C@H]1CCCN1C(=O)c2cc(C)cc(c2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]4C[C@H](CN4)Oc5ccccc5
ACDLabs 10.04O=C(N1CCCC1COC)c2cc(cc(c2)C)C(=O)NC(Cc3cc(F)cc(F)c3)C(O)C5NCC(Oc4ccccc4)C5
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)C(=O)N2CCCC2COC)C(=O)NC(Cc3cc(cc(c3)F)F)C(C4CC(CN4)Oc5ccccc5)O
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)C(=O)N2CCC[C@@H]2COC)C(=O)N[C@@H](Cc3cc(cc(c3)F)F)[C@@H]([C@H]4C[C@H](CN4)Oc5ccccc5)O
Name:N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE
ChEMBL: CHEMBL403195
ZINC: ZINC000014209296
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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