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BioLiP

PDB CCD ID: 4QB
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N5 O5
InChI: InChI=1S/C27H31N5O5/c1-2-18(27(37)31-21(17-33)15-25(34)35)7-5-6-14-28-26(36)19-10-12-20(13-11-19)30-24-16-29-22-8-3-4-9-23(22)32-24/h3-4,8-13,16-18,21H,2,5-7,14-15H2,1H3,(H,28,36)(H,30,32)(H,31,37)(H,34,35)/t18-,21+/m1/s1
InChIKey: LFXGHNVCJJFHJJ-NQIIRXRSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](CC(O)=O)C=O
CACTVS 3.341CC[CH](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[CH](CC(O)=O)C=O
OpenEye OEToolkits 1.5.0CCC(CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)C(=O)NC(CC(=O)O)C=O
OpenEye OEToolkits 1.5.0CC[C@H](CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)C(=O)N[C@@H](CC(=O)O)C=O
ACDLabs 10.04O=C(O)CC(C=O)NC(=O)C(CC)CCCCNC(=O)c1ccc(cc1)Nc2nc3ccccc3nc2
Name:3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID
ZINC: ZINC000016051411
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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