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JM4
JM4
Name:N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornithine
Formula:C11 H23 N3 O2 S
SMILES:O=C(O)C(N)CCCNC(=[N@H])CCSC(C)C
InChi:InChI=1S/C11H23N3O2S/c1-8(2)17-7-5-10(13)14-6-3-4-9(12)11(15)16/h8-9H,3-7,12H2,1-2H3,(H2,13,14)(H,15,16)/t9-/m0/s1
Definition date:2009-09-17
Last modified:2011-06-04
Identifier:N~5~-[(1Z)-3-(propan-2-ylsulfanyl)propanimidoyl]-L-ornithine
JM6
JM6
Name:N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine
Formula:C10 H21 N3 O2 S
SMILES:O=C(O)C(N)CCCNC(=[N@H])CCCSC
InChi:InChI=1S/C10H21N3O2S/c1-16-7-3-5-9(12)13-6-2-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1
Definition date:2009-09-15
Last modified:2011-06-04
Identifier:N~5~-[(1Z)-4-(methylsulfanyl)butanimidoyl]-L-ornithine
OLZ
OLZ
Name:O-(2-aminoethyl)-L-serine
Formula:C5 H12 N2 O3
SMILES:O=C(O)C(N)COCCN
InChi:InChI=1S/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
Definition date:2008-06-27
Last modified:2011-06-04
Identifier:O-(2-aminoethyl)-L-serine
IEL
IEL
Name:N~6~-[(1Z)-ethanimidoyl]-L-lysine
Formula:C8 H17 N3 O2
SMILES:O=C(O)C(N)CCCCNC(=[N@H])C
InChi:InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
Definition date:2008-06-26
Last modified:2011-06-04
Identifier:N~6~-[(1Z)-ethanimidoyl]-L-lysine
THZ
THZ
Name:1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
Formula:C13 H17 N5 O S
SMILES:O=C(c1nc2ccccc2s1)C(N)CCCNC(=[N@H])N
InChi:InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
LBP
LBP
Name:(2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butanoic acid
Formula:C8 H19 N2 O6 P S
SMILES:O=S(=NP(=O)(O)O)(CCC(N)C(=O)O)CCCC
InChi:InChI=1S/C8H19N2O6PS/c1-2-3-5-18(16,10-17(13,14)15)6-4-7(9)8(11)12/h7H,2-6,9H2,1H3,(H,11,12)(H2,13,14,15)/t7-,18-/m0/s1
Definition date:2010-03-09
Last modified:2011-06-04
Identifier:(2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butanoic acid
L2A
L2A
Name:(2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid
Formula:C30 H51 N5 O8
SMILES:O=C(O)C1(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)(C)CCCC=CCCC1)CC(=O)O)CC(C)C)CC(C)C)C
InChi:InChI=1S/C30H51N5O8/c1-18(2)15-20-24(38)33-21(16-19(3)4)26(40)35-30(6,28(42)43)14-12-10-8-7-9-11-13-29(5,31)27(41)34-22(17-23(36)37)25(39)32-20/h7-8,18-22H,9-17,31H2,1-6H3,(H,32,39)(H,33,38)(H,34,41)(H,35,40)(H,36,37)(H,42,43)/b8-7+/t20-,21-,22-,29-,30-/m0/s1
Definition date:2008-03-20
Last modified:2011-06-04
Identifier:(2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid
LWY
LWY
Name:1-[(R)-hydroxy(methyl)phosphoryl]-L-proline
Formula:C6 H12 N O4 P
SMILES:C[P](O)(=O)N1CCC[CH]1C(O)=O
InChi:InChI=1S/C6H12NO4P/c1-12(10,11)7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
Definition date:2010-02-26
Last modified:2011-06-04
Identifier:(2S)-1-[hydroxy(methyl)phosphoryl]pyrrolidine-2-carboxylic acid
PL1
PL1
Name:COBALT (III)-DEGLYCOPEPLEOMYCIN
Formula:C48 H68 Co N17 O12 S2
SMILES:O=C(N)C(N)CNC(c1nc(N)c(c([n+]1[Co]OO)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N
InChi:InChI=1S/C48H67N17O10S2.Co.H2O2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:For multi-component charged structures, a total zero charge is required!
BLB
BLB
Name:BLEOMYCIN B2
Formula:C55 H85 N20 O21 S2
SMILES:O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCCNC(=[NH2+])N)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C)CC(=O)N
InChi:InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/p+1/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1
Definition date:2000-11-21
Last modified:2011-06-04
Identifier:amino[(4-{[(2'-{(5S,8S,9S,10R,13S)-15-{6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}-13-[(R)-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}(1H-imidazol-4-yl)methyl]-9-hydroxy-5-[(1R)-1-hydroxyethyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}butyl)amino]methaniminium (non-preferred name)
HA0
HA0
Name:HETEROARYLALANINE 5-PHENYL OXAZOLE
Formula:C24 H30 N2 O6
SMILES:O=C(O)C(CCC)CC3(C(=O)NC(C(=O)O)Cc1ncc(o1)c2ccccc2)CCCC3
InChi:InChI=1S/C24H30N2O6/c1-2-8-17(21(27)28)14-24(11-6-7-12-24)23(31)26-18(22(29)30)13-20-25-15-19(32-20)16-9-4-3-5-10-16/h3-5,9-10,15,17-18H,2,6-8,11-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t17-,18-/m1/s1
Definition date:2011-03-03
Last modified:2011-06-04
Identifier:(2R)-2-[(1-{[(1R)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl}cyclopentyl)methyl]pentanoic acid
00B
00B
Name:(4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:C6 H11 N O2 S
SMILES:O=C(O)C1NCSC1(C)C
InChi:InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m1/s1
Definition date:2010-04-27
Last modified:2011-06-04
Identifier:(4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
00W
00W
Name:3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-hexonic acid
Formula:C7 H16 N4 O3
SMILES:O=C(O)C(O)C(N)CCCNC(=[N@H])N
InChi:InChI=1S/C7H16N4O3/c8-4(5(12)6(13)14)2-1-3-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5-/m0/s1
Definition date:2010-11-12
Last modified:2011-06-04
Identifier:3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-hexonic acid
1PI
1PI
Name:(3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide
Formula:C9 H18 N4 O
SMILES:O=CC(N)CC1CCCN(C(=[N@H])N)C1
InChi:InChI=1S/C9H18N4O/c10-8(6-14)4-7-2-1-3-13(5-7)9(11)12/h6-8H,1-5,10H2,(H3,11,12)/t7-,8+/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide
36A
36A
Name:(S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)butanoic acid
Formula:C21 H25 Cl N6 O5 S
SMILES:O=C(O)C(N)CCSCC4OC(n2cnc1c(ncnc12)NCc3cccc(Cl)c3)C(O)C4O
InChi:InChI=1S/C21H25ClN6O5S/c22-12-3-1-2-11(6-12)7-24-18-15-19(26-9-25-18)28(10-27-15)20-17(30)16(29)14(33-20)8-34-5-4-13(23)21(31)32/h1-3,6,9-10,13-14,16-17,20,29-30H,4-5,7-8,23H2,(H,31,32)(H,24,25,26)/t13-,14+,16+,17+,20+/m0/s1
Definition date:2010-11-01
Last modified:2011-06-04
Identifier:(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-{6-[(3-chlorobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)
6HN
6HN
Name:6-nitro-L-norleucine
Formula:C6 H12 N2 O4
SMILES:[O-][N+](=O)CCCCC(N)C(=O)O
InChi:InChI=1S/C6H12N2O4/c7-5(6(9)10)3-1-2-4-8(11)12/h5H,1-4,7H2,(H,9,10)/t5-/m0/s1
Definition date:2008-11-11
Last modified:2011-06-04
Identifier:6-nitro-L-norleucine

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