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BioLiP

PDB CCD ID: UOJ
Number of entries in BioLiP: 1
Chemical formula: C31 H39 N5 O5
InChI: InChI=1S/C31H39N5O5/c1-18-23-13-12-21-11-10-20(17-25(21)34-23)14-15-31(3,4)30(40)41-26(22-7-5-8-22)28(38)33-19(2)29(39)36-16-6-9-24(35-36)27(37)32-18/h10-15,17-19,22,24,26,35H,5-9,16H2,1-4H3,(H,32,37)(H,33,38)/b15-14+/t18-,19+,24+,26+/m1/s1
InChIKey: KKULOCXHXDLVMI-GUQAJDTPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1NC(=O)[C@@H](OC(=O)C(C)(C)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]4CCC[N@](N4)C1=O)C5CCC5
ACDLabs 12.01C5(C1C(NC(C(N4CCCC(C(NC(c3ccc2c(cc(C=CC(C(=O)O1)(C)C)cc2)n3)C)=O)N4)=O)C)=O)CCC5
OpenEye OEToolkits 2.0.7CC1c2ccc3ccc(cc3n2)C=CC(C(=O)OC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)N1)C)C5CCC5)(C)C
OpenEye OEToolkits 2.0.7C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)O[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)N1)C)C5CCC5)(C)C
CACTVS 3.385C[CH]1NC(=O)[CH](OC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)[CH](C)NC(=O)[CH]4CCC[N](N4)C1=O)C5CCC5
Name:(2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
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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