SEQ2FUN

BioLiP

PDB CCD ID: X23
Number of entries in BioLiP: 14
Chemical formula: C28 H37 N5 O3
InChI: InChI=1S/C28H37N5O3/c1-2-22(30)26(34)32-25-20(17-29)13-14-21-15-16-23(33(21)28(25)36)27(35)31-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25H,2,13-17,29-30H2,1H3,(H,31,35)(H,32,34)/t20-,21+,22+,23+,25+/m1/s1
InChIKey: XXJHZERDDCOFPK-FCRIMTMASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4
ACDLabs 10.04O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3CC4)CN
CACTVS 3.341CC[CH](N)C(=O)N[CH]1[CH](CN)CC[CH]2CC[CH](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.5.0CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CN)N
OpenEye OEToolkits 1.5.0CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CN)N
Name:(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide;
2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-aminomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide
ChEMBL: CHEMBL575807
ZINC: ZINC000039091380
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).