ISDA: 2NQG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NQG

IUPAC Name: 5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]-L-NORVALYL-L-ARGINYL-L-TRYPTOPHANAMIDE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]ccc2c1

InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChI Key: SIKJAQJRHWYJAI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H39 N9 O7

Molecular weight: 613.665

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 9

Rotatable Bonds: 20

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	5-azanylidyne-N-[(2S)-4-ethoxy-2-hydroxy-4-oxobutanoyl]-L-norvalyl-L-arginyl-L-tryptophanamide
OpenEye OEToolkits	1.5.0	ethyl (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-5-carbamimidamido-1-oxo-pentan-2-yl]amino]-4-cyano-1-oxo-butan-2-yl]amino]-3-hydroxy-4-oxo-butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC)CC(O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c1ccccc1nc2)CCCNC(=[N@H])N)CCC#N
SMILES_CANONICAL	CACTVS	3.341	CCOC(=O)C[C@H](O)C(=O)N[C@@H](CCC#N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
SMILES	CACTVS	3.341	CCOC(=O)C[CH](O)C(=O)N[CH](CCC#N)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	[H]/N=C(/N)\NCCC[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)[C@H](CCC#N)NC(=O)[C@H](CC(=O)OCC)O
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(N)NCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)C(CCC#N)NC(=O)C(CC(=O)OCC)O
InChI	InChI	1.03	InChI=1S/C28H39N9O7/c1-2-44-23(39)14-22(38)27(43)36-19(9-5-11-29)25(41)35-20(10-6-12-33-28(31)32)26(42)37-21(24(30)40)13-16-15-34-18-8-4-3-7-17(16)18/h3-4,7-8,15,19-22,34,38H,2,5-6,9-10,12-14H2,1H3,(H2,30,40)(H,35,41)(H,36,43)(H,37,42)(H4,31,32,33)/t19-,20-,21-,22-/m0/s1
InChIKey	InChI	1.03	QRCIRXHNWBRPBN-CMOCDZPBSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	49867397
ZINC	ZINC000016052252