English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

I1F

Summary

Name:	{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid
Formula:	C25 H25 N7 O6
Formal charge:	0
Formula weight:	519.509 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid
OpenEye OEToolkits	2.0.7	2-[5-[(2~{S})-2-[(4-carbamimidoylphenyl)carbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N=C(N)c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1Cc2cn(nc2CC1)CC(=O)O
InChI	InChI	1.03	InChI=1S/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/m0/s1
InChIKey	InChI	1.03	ZQZLGBZLYCAJEL-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)cc4C3
SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1)C(=O)N[CH](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)cc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[N+](=O)[O-])C(=O)N3CCc4c(cn(n4)CC(=O)O)C3)\N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(C(=O)N2CCc3c(cn(n3)CC(=O)O)C2)NC(=O)c4ccc(cc4)C(=N)N)[N+](=O)[O-]

219140

PDB entries from 2024-05-01

PDB statistics

PDBj update info

Contact PDBj

numon