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BioLiP

PDB CCD ID: GAN
Number of entries in BioLiP: 2
Chemical formula: C32 H51 N5 O5
InChI: InChI=1S/C32H51N5O5/c1-19(2)27(31(40)36-28(20(3)4)32(41)42-8)35-30(39)23(7)37-15-14-26(22(6)34-29(38)21(5)33)17-25(18-37)16-24-12-10-9-11-13-24/h9-13,17,19-23,25,27-28H,14-16,18,33H2,1-8H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22-,23-,25+,27-,28-/m0/s1
InChIKey: AAROLUGLGDXGEZ-CFILSVQKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C(C)N1CCC(=CC(C1)Cc2ccccc2)C(C)NC(=O)C(C)N
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C)[N@@]1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(=O)[C@H](C)N
CACTVS 3.341COC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C)N1CCC(=C[CH](C1)Cc2ccccc2)[CH](C)NC(=O)[CH](C)N)C(C)C)C(C)C
ACDLabs 10.04O=C(OC)C(NC(=O)C(NC(=O)C(N1CCC(=CC(C1)Cc2ccccc2)C(NC(=O)C(N)C)C)C)C(C)C)C(C)C
Name:2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER
ChEMBL: CHEMBL506279
ZINC: ZINC000003942377
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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