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BioLiP

PDB CCD ID: DUY
Number of entries in BioLiP: 2
Chemical formula: C29 H40 Br N3 O6
InChI: InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1
InChIKey: CZJLHKGARYEGAY-GOTSBHOMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N1CCCC1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)NC(C4CCCC4)C(=O)O
CACTVS 3.385CC(C)(C)OC(=O)N1CCC[CH]1C(=O)N2CCC(CC2)(C(=O)N[CH](C3CCCC3)C(O)=O)c4ccc(Br)cc4
ACDLabs 12.01C(N3CCC(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)CC3)(C4CCCN4C(OC(C)(C)C)=O)=O
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)N[C@@H](C4CCCC4)C(=O)O
CACTVS 3.385CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(C(=O)N[C@@H](C3CCCC3)C(O)=O)c4ccc(Br)cc4
Name:(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
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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