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BioLiP

PDB CCD ID: 7ZT
Number of entries in BioLiP: 1
Chemical formula: C27 H29 I N6 O
InChI: InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m0/s1
InChIKey: FUMVZWZADKRAGU-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3C4CCN(C4)CCN)c5ccc(cc5)I)C
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3[C@H]4CCN(C4)CCN)c5ccc(cc5)I)C
CACTVS 3.385Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[CH]5CCN(CCN)C5)c1
CACTVS 3.385Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[C@H]5CCN(CCN)C5)c1
ACDLabs 12.01NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c1ccnc(Oc2cc(C)cc(C)c2)n1
Name:2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
ChEMBL: CHEMBL5086716
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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