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DWZ
DWZ
Name:(2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Formula:C17 H27 N3 O5 S
SMILES:CN(C)C(=O)C1CC(SC2C(C)C(N=C2C(=O)O)C(C=O)C(C)O)CN1
InChi:InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-,15+/m1/s1
Synonyms:Meropenem, bound form
Definition date:2008-07-25
Last modified:2024-09-27
Identifier:(2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
END
END
Name:1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,4,10,13,14-HEXADEOXY-D-GLYCERO-D-ALLO-D-GULO-HEPTADECA-2,13-DIENITOL
Formula:C17 H24 O7
SMILES:O2C(C(O)C=CC3OC1C(O)C4OCC=CCC4OC1CC23)CO
InChi:InChI=1S/C17H24O7/c18-8-14-9(19)4-5-10-12(23-14)7-13-17(24-10)15(20)16-11(22-13)3-1-2-6-21-16/h1-2,4-5,9-20H,3,6-8H2/t9-,10+,11-,12-,13+,14+,15+,16-,17+/m0/s1
Definition date:2007-10-03
Last modified:2024-09-27
Identifier:1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol
1OG
1OG
Name: 7-alkylidenecephalosporin DCM-1-10, bound form
Formula:C16 H21 N O9 S
SMILES:O=S1(=O)C(C(=O)OC(C)(C)C)C(C=NC(=C(C1)COC(=O)C)C(=O)O)C=O
InChi:InChI=1S/C16H21NO9S/c1-9(19)25-7-11-8-27(23,24)13(15(22)26-16(2,3)4)10(6-18)5-17-12(11)14(20)21/h5-6,10,13H,7-8H2,1-4H3,(H,20,21)/b12-11-,17-5-/t10-,13+/m0/s1
Synonyms:(3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide
Definition date:2013-04-11
Last modified:2024-09-27
Release date:2013-12-04
Identifier:(3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide
1RG
1RG
Name:(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Formula:C22 H27 N3 O7 S
SMILES:O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3
InChi:InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1
Synonyms:ERTAPENEM, bound form PRE-ISOMERIZED
Definition date:2009-10-19
Last modified:2024-09-27
Identifier:(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
EYZ
EYZ
Name:(2~{S})-2-azanyl-6-[[(3~{R})-4-oxidanyl-4-oxidanylidene-3-phenylsulfanyl-butanoyl]amino]hexanoic acid
Formula:C16 H22 N2 O5 S
SMILES:N[CH](CCCCNC(=O)C[CH](Sc1ccccc1)C(O)=O)C(O)=O
InChi:InChI=1S/C16H22N2O5S/c17-12(15(20)21)8-4-5-9-18-14(19)10-13(16(22)23)24-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,17H2,(H,18,19)(H,20,21)(H,22,23)/t12-,13+/m0/s1
Definition date:2018-05-08
Last modified:2024-09-27
Release date:2018-05-16
Identifier:(2~{S})-2-azanyl-6-[[(3~{R})-4-oxidanyl-4-oxidanylidene-3-phenylsulfanyl-butanoyl]amino]hexanoic acid
1WZ
1WZ
Name:3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid
Formula:C19 H21 N O3
SMILES:O=C(O)c1cc(cc(N(C)C)c1)C=Cc2cc(c(O)c(c2)C)C
InChi:InChI=1S/C19H21NO3/c1-12-7-14(8-13(2)18(12)21)5-6-15-9-16(19(22)23)11-17(10-15)20(3)4/h5-11,21H,1-4H3,(H,22,23)/b6-5+
Synonyms:(E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)benzoic acid
Definition date:2013-07-19
Last modified:2024-09-27
Release date:2013-10-02
Identifier:3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid
FDL
FDL
Name:N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide
Formula:C18 H23 N3 O4
SMILES:O=C(NCCCCC(N)C(=O)Nc2ccc1c(OC(=O)C=C1C)c2)C
InChi:InChI=1S/C18H23N3O4/c1-11-9-17(23)25-16-10-13(6-7-14(11)16)21-18(24)15(19)5-3-4-8-20-12(2)22/h6-7,9-10,15H,3-5,8,19H2,1-2H3,(H,20,22)(H,21,24)/t15-/m0/s1
Definition date:2012-10-11
Last modified:2024-09-27
Release date:2012-11-30
Identifier:N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide
FJP
FJP
Name:(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate
Formula:C15 H27 O4 P
SMILES:O=P(OC/C=C(/CC/C=C(/C)CCC=C(/C)C)C)(O)O
InChi:InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9-,15-11+
Definition date:2010-10-21
Last modified:2024-09-27
Identifier:(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate
0XL
0XL
Name:2-amino-2-ethylbutanoic acid
Formula:C6 H13 N O2
SMILES:O=C(O)C(N)(CC)CC
InChi:InChI=1S/C6H13NO2/c1-3-6(7,4-2)5(8)9/h3-4,7H2,1-2H3,(H,8,9)
Definition date:2012-08-29
Last modified:2024-09-27
Release date:2013-07-31
Identifier:2-amino-2-ethylbutanoic acid
0XO
0XO
Name:2-methyl-D-lysine
Formula:C7 H16 N2 O2
SMILES:O=C(O)C(N)(CCCCN)C
InChi:InChI=1S/C7H16N2O2/c1-7(9,6(10)11)4-2-3-5-8/h2-5,8-9H2,1H3,(H,10,11)/t7-/m1/s1
Definition date:2012-08-29
Last modified:2024-09-27
Release date:2014-02-19
Identifier:2-methyl-D-lysine
0XQ
0XQ
Name:(2R)-2,8-diamino-2-methyloctanoic acid
Formula:C9 H20 N2 O2
SMILES:O=C(O)C(N)(CCCCCCN)C
InChi:InChI=1S/C9H20N2O2/c1-9(11,8(12)13)6-4-2-3-5-7-10/h2-7,10-11H2,1H3,(H,12,13)/t9-/m1/s1
Definition date:2012-08-29
Last modified:2024-09-27
Release date:2014-02-19
Identifier:(2R)-2,8-diamino-2-methyloctanoic acid
FP6
FP6
Name:pyrrolidine-1-carbaldehyde
Formula:C5 H9 N O
SMILES:O=CN1CCCC1
InChi:InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
Definition date:2011-03-22
Last modified:2024-09-27
Identifier:pyrrolidine-1-carbaldehyde
17O
17O
Name:(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
Formula:C12 H11 N3 O3 S2
SMILES:O=C(O)C3=CSC(c1nn2c(c1)CSC2)C(=CN3)C=O
InChi:InChI=1S/C12H11N3O3S2/c16-3-7-2-13-10(12(17)18)5-20-11(7)9-1-8-4-19-6-15(8)14-9/h1-3,5,11,13H,4,6H2,(H,17,18)/t11-/m1/s1
Definition date:2012-10-26
Last modified:2024-09-27
Release date:2013-07-31
Identifier:(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
GFT
GFT
Name:(2S)-2-azanyl-3-[cyclohexyloxy(methyl)phosphoryl]oxy-propanoic acid
Formula:C10 H20 N O5 P
SMILES:O=C(O)C(N)COP(=O)(OC1CCCCC1)C
InChi:InChI=1S/C10H20NO5P/c1-17(14,15-7-9(11)10(12)13)16-8-5-3-2-4-6-8/h8-9H,2-7,11H2,1H3,(H,12,13)/t9-,17-/m0/s1
Synonyms:Cyclosarin bound Serine
Definition date:2013-02-04
Last modified:2024-09-27
Release date:2013-03-27
Identifier:O-[(S)-(cyclohexyloxy)(methyl)phosphoryl]-L-serine
HBX
HBX
Name:benzaldehyde
Formula:C7 H6 O
SMILES:O=Cc1ccccc1
InChi:InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Definition date:2009-02-26
Last modified:2024-09-27
Identifier:benzaldehyde
HCO
HCO
Name:2-ACETYL-PROTOPORPHYRIN IX
Formula:C34 H34 Fe N4 O5
SMILES:O=C(O)CCC1=C(C2=CC4=C(C(C3=CC5=C(C)C(C=C)C6=Cc8c(c(c7C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)C(O)=C)C)C
InChi:InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26
Definition date:2003-09-15
Last modified:2024-09-27
Identifier:{3,3'-[(7R,12S)-7-ethenyl-12-(1-hydroxyethenyl)-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron
HDE
HDE
Name:CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S
Formula:C34 H38 Fe N4 O5
SMILES:O=C(O)CCc9c(c4n6c9C=C8N5C(=Cc1c(c(c3n1[Fe]56n2c(c(c(c2C3)C)CC)C4)CC)C)C(O)(C)C87OC(=O)CC7)C
InChi:InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,42)34(12-11-32(41)43-34)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23
Definition date:2010-10-20
Last modified:2024-09-27
Identifier:{3-[(2R,5'S)-10',15'-diethyl-5'-hydroxy-5',9',14',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1(20),2,6,8,10,13,15,18]octaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(4-)}iron
HE4
HE4
Name:HEPTAN-1-OL
Formula:C7 H16 O
SMILES:OCCCCCCC
InChi:InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
Definition date:2005-05-16
Last modified:2024-09-27
Identifier:heptan-1-ol
HEB
HEB
Name:HEME B/C
Formula:C34 H34 Fe N4 O4
SMILES:CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
InChi:InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Synonyms:HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)
Definition date:1999-07-08
Last modified:2024-09-27
HEC
HEC
Name:HEME C
Formula:C34 H34 Fe N4 O4
SMILES:O=C(O)CCC1=C(C2=CC6=C(C(=C/C)C5=CC4=C(C(C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
InChi:InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:{3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron
HEM
HEM
Name:PROTOPORPHYRIN IX CONTAINING FE
Formula:C34 H32 Fe N4 O4
SMILES:C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C=C)C)C=C)C)C)CCC(=O)O
InChi:InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Synonyms:HEME
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
HES
HES
Name:ZINC SUBSTITUTED HEME C
Formula:C34 H34 N4 O4 Zn
SMILES:CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Zn]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
InChi:InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:2002-07-22
Last modified:2024-09-27
HFM
HFM
Name:2-FORMYL-PROTOPORPHRYN IX
Formula:C33 H32 Fe N4 O5
SMILES:O=C(O)CCC1=C(C2=CC4=C(C(C3=CC5=C(C)C(C=C)C6=Cc8c(c(c7C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=CO)C)C
InChi:InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26
Definition date:2003-09-23
Last modified:2024-09-27
Identifier:{3,3'-[(7R,12Z)-7-ethenyl-12-(hydroxymethylidene)-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron
2RG
2RG
Name:(2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Formula:C22 H27 N3 O7 S
SMILES:O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2C(=NC(C2C)C(C=O)C(O)C)C(=O)O)C3
InChi:InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-,19+/m1/s1
Synonyms:ERTAPENEM, bound form POST-ISOMERIZED
Definition date:2010-04-07
Last modified:2024-09-27
Identifier:(2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
HQY
HQY
Name:quinolin-8-ol
Formula:C9 H7 N O
SMILES:Oc1cccc2cccnc12
InChi:InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
Synonyms:8-hydroxyquinoline
Definition date:2009-10-28
Last modified:2024-09-27
Identifier:quinolin-8-ol

226262

PDB entries from 2024-10-16

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