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BioLiP

PDB CCD ID: AAF
Number of entries in BioLiP: 1
Chemical formula: C20 H29 N5 O4
InChI: InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1
InChIKey: USDCNOQKDUFKRD-IKGGRYGDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)c1ccc(NC(=O)NC[CH]2CC[CH](N2)C(=O)N3CCC[CH]3CN)cc1
OpenEye OEToolkits 1.5.0COC(=O)c1ccc(cc1)NC(=O)NCC2CCC(N2)C(=O)N3CCCC3CN
ACDLabs 10.04O=C(NCC2NC(C(=O)N1C(CN)CCC1)CC2)Nc3ccc(C(=O)OC)cc3
OpenEye OEToolkits 1.5.0COC(=O)c1ccc(cc1)NC(=O)NC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN
CACTVS 3.341COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)cc1
Name:METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE
ChEMBL: CHEMBL1230763
DrugBank: DB07328
ZINC: ZINC000024803068
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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