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BioLiP

PDB CCD ID: ZYE
Number of entries in BioLiP: 1
Chemical formula: C33 H38 N4 O4
InChI: InChI=1S/C33H38N4O4/c1-3-36-16-14-27-29(36)19-25(20-30(27)37-15-8-13-32(37)39)33(40)35-28(18-23-9-5-4-6-10-23)31(38)22-34-21-24-11-7-12-26(17-24)41-2/h4-7,9-12,14,16-17,19-20,28,31,34,38H,3,8,13,15,18,21-22H2,1-2H3,(H,35,40)/t28-,31+/m0/s1
InChIKey: BARAICYUEPEIRD-QCENPCRXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5
OpenEye OEToolkits 1.6.1CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O
OpenEye OEToolkits 1.6.1CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)OC)O
CACTVS 3.352CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5
ACDLabs 10.04O=C5N(c1cc(cc2c1ccn2CC)C(=O)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4)CCC5
Name:N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE
ChEMBL: CHEMBL529838
ZINC: ZINC000038998431
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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