ISDA: 6PBP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: O7J

IUPAC Name: N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH]cn1

InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

InChI Key: RAXXELZNTBOGNW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H22 N4 O8

Molecular weight: 386.357

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 7

Rotatable Bonds: 14

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid
OpenEye OEToolkits	2.0.7	(2~{S})-2-[[(2~{S})-4-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]pentanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(C(CCNC(C(O)=O)Cc1cncn1)NC(CCC(O)=O)C(O)=O)=O
InChI	InChI	1.03	InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t9-,10-,11-/m0/s1
InChIKey	InChI	1.03	RLSXUJSGKUUKFH-DCAQKATOSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CC[C@H](N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O
SMILES	CACTVS	3.385	OC(=O)CC[CH](N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c([nH]cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N[C@@H](CCC(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)NC(CCC(=O)O)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	139582015