BioLiP

PDB

BioLiP

PDB CCD ID:

HMD

Number of entries in BioLiP:

Chemical formula:

C11 H10 Br N5 O2

InChI:

InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1

InChIKey:

QPCBNXNDVYOBIP-WHFBIAKZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br
CACTVS 3.341	NC1=NC(=O)C(=N1)[CH]2CCNC(=O)C3=NC(=C[CH]23)Br
CACTVS 3.341	NC1=NC(=O)C(=N1)[C@H]2CCNC(=O)C3=NC(=C[C@@H]23)Br
ACDLabs 10.04	O=C1N=C(N=C1C3CCNC(=O)C2=NC(Br)=CC23)N

Name:

4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE;
HYMENIALDISINE

DrugBank:

DB02950

ZINC:

ZINC000100032696

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).