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BioLiP

PDB CCD ID: INX
Number of entries in BioLiP: 1
Chemical formula: C30 H37 N3 O10
InChI: InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1
InChIKey: PUAJYWYRZTYQKS-GOTSBHOMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCNC(=O)[C@H](Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O
ACDLabs 10.04O=C(O)CCC(=O)NC(C(=O)NC(C(=O)NCCCCC)Cc1ccc(OCC(=O)O)c(c1)C(=O)O)Cc2ccccc2
OpenEye OEToolkits 1.5.0CCCCCNC(=O)C(Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)CCC(=O)O
CACTVS 3.341CCCCCNC(=O)[CH](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[CH](Cc2ccccc2)NC(=O)CCC(O)=O
CACTVS 3.341CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(O)=O
Name:2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID
ChEMBL: CHEMBL175198
DrugBank: DB04525
ZINC: ZINC000003965850
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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