Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
EK8
EK8
Name:(2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid
Formula:C32 H38 N2 O4
SMILES:O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)N4CCCCC4
InChi:InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)/t27-/m1/s1
Definition date:2012-05-10
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid
FZ1
FZ1
Name:4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline
Formula:C24 H23 N5 O
SMILES:n1c(nc4c(c1N3CCN(c2ccc(OC)cc2)CC3)cccc4)c5ncccc5
InChi:InChI=1S/C24H23N5O/c1-30-19-11-9-18(10-12-19)28-14-16-29(17-15-28)24-20-6-2-3-7-21(20)26-23(27-24)22-8-4-5-13-25-22/h2-13H,14-17H2,1H3
Definition date:2013-02-11
Last modified:2013-04-26
Release date:2013-05-01
Identifier:4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline
1H5
1H5
Name:N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H14 F3 N5 O2
SMILES:FCC1(N=C(OCC1F)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F
InChi:InChI=1S/C18H14F3N5O2/c19-9-18(15(21)8-28-17(23)26-18)12-5-11(2-3-13(12)20)25-16(27)14-4-1-10(6-22)7-24-14/h1-5,7,15H,8-9H2,(H2,23,26)(H,25,27)/t15-,18+/m0/s1
Definition date:2013-02-04
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1H6
1H6
Name:N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H15 F2 N5 O2
SMILES:FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
InChi:InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18-/m1/s1
Definition date:2013-02-04
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1H7
1H7
Name:N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H15 F2 N5 O2
SMILES:FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
InChi:InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
Definition date:2013-02-04
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HG
1HG
Name:N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C19 H14 F5 N5 O2
SMILES:FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
InChi:InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HH
1HH
Name:N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C19 H14 F5 N5 O2
SMILES:FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
InChi:InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15+,18+/m0/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HJ
1HJ
Name:N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C19 H15 F4 N5 O2
SMILES:FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3)N
InChi:InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18+/m1/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HL
1HL
Name:N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C19 H15 F4 N5 O2
SMILES:FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3)N
InChi:InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HM
1HM
Name:N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C19 H14 F5 N5 O2
SMILES:FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(CF)C3)N
InChi:InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HO
1HO
Name:N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H13 F4 N5 O2
SMILES:FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)CF
InChi:InChI=1S/C18H13F4N5O2/c19-8-17(18(21,22)9-29-16(24)27-17)12-5-11(2-3-13(12)20)26-15(28)14-4-1-10(6-23)7-25-14/h1-5,7H,8-9H2,(H2,24,27)(H,26,28)/t17-/m1/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HQ
1HQ
Name:N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H14 F3 N5 O2
SMILES:FC(F)C1(N=C(OCC1)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F
InChi:InChI=1S/C18H14F3N5O2/c19-13-3-2-11(25-15(27)14-4-1-10(8-22)9-24-14)7-12(13)18(16(20)21)5-6-28-17(23)26-18/h1-4,7,9,16H,5-6H2,(H2,23,26)(H,25,27)/t18-/m0/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1L6
1L6
Name:1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
Formula:C23 H28 N6 O2
SMILES:O=C1NCC(=Nc2c(nn(c12)CCO)C(C)(C)CC)c4ccc(n3ccnc3C)cc4
InChi:InChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31)
Definition date:2013-03-14
Last modified:2013-04-26
Release date:2013-05-01
Identifier:1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
1LX
1LX
Name:imidazo[1,2-a]pyridin-5-amine
Formula:C7 H7 N3
SMILES:n1ccn2c(cccc12)N
InChi:InChI=1S/C7H7N3/c8-6-2-1-3-7-9-4-5-10(6)7/h1-5H,8H2
Definition date:2013-03-24
Last modified:2013-04-26
Release date:2013-05-01
Identifier:imidazo[1,2-a]pyridin-5-amine
1LY
1LY
Name:imidazo[1,2-a]pyridin-6-amine
Formula:C7 H7 N3
SMILES:n1ccn2cc(ccc12)N
InChi:InChI=1S/C7H7N3/c8-6-1-2-7-9-3-4-10(7)5-6/h1-5H,8H2
Definition date:2013-03-25
Last modified:2013-04-26
Release date:2013-05-01
Identifier:imidazo[1,2-a]pyridin-6-amine
1LZ
1LZ
Name:1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
Formula:C8 H8 N2 O
SMILES:n1cc(cc2c1ccn2)CO
InChi:InChI=1S/C8H8N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-4,9,11H,5H2
Definition date:2013-03-25
Last modified:2013-04-26
Release date:2013-05-01
Identifier:1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
1M2
1M2
Name:N-methyl-1H-benzimidazol-2-amine
Formula:C8 H9 N3
SMILES:n2c1ccccc1nc2NC
InChi:InChI=1S/C8H9N3/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,9,10,11)
Definition date:2013-03-26
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-methyl-1H-benzimidazol-2-amine
1ED
1ED
Name:(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione
Formula:C18 H18 N2 O3
SMILES:O=C1NC(C(=O)NC1Cc2ccccc2)Cc3ccc(O)cc3
InChi:InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1
Definition date:2013-01-02
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione
1G4
1G4
Name:(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one
Formula:C18 H20 N2 O3
SMILES:O=C2NC(Cc1ccc(O)cc1)CNC2Cc3ccc(O)cc3
InChi:InChI=1S/C18H20N2O3/c21-15-5-1-12(2-6-15)9-14-11-19-17(18(23)20-14)10-13-3-7-16(22)8-4-13/h1-8,14,17,19,21-22H,9-11H2,(H,20,23)/t14-,17-/m0/s1
Definition date:2013-01-22
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one
1G7
1G7
Name:(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
Formula:C18 H18 N2 O5
SMILES:O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cc(O)c(O)cc3
InChi:InChI=1S/C18H18N2O5/c21-12-4-1-10(2-5-12)7-13-17(24)20-14(18(25)19-13)8-11-3-6-15(22)16(23)9-11/h1-6,9,13-14,21-23H,7-8H2,(H,19,25)(H,20,24)/t13-,14-/m0/s1
Definition date:2013-01-22
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
1G9
1G9
Name:(3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione
Formula:C12 H14 N2 O3
SMILES:O=C1NC(C(=O)NC1C)Cc2ccc(O)cc2
InChi:InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)/t7-,10-/m0/s1
Definition date:2013-01-22
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione
1GB
1GB
Name:(3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
Formula:C20 H19 N3 O3
SMILES:O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cnc4ccccc34
InChi:InChI=1S/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18-/m0/s1
Definition date:2013-01-22
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
Y38
Y38
Name:N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine
Formula:C26 H28 N2 O5 S
SMILES:O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3
InChi:InChI=1S/C26H28N2O5S/c1-19(2)24(26(30)31)28(18-17-27-25(29)22-11-7-4-8-12-22)34(32,33)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t24-/m1/s1
Definition date:2012-09-25
Last modified:2013-04-19
Release date:2013-04-24
Identifier:N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine
Z8Z
Z8Z
Name:N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide
Formula:C37 H48 N6 O5 S
SMILES:O=C(OCc1ocnc1)NC(Cc2ccccc2)CCC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4
InChi:InChI=1S/C37H48N6O5S/c1-25(2)33(42-36(45)43(5)21-31-23-49-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-48-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1
Definition date:2012-12-07
Last modified:2013-04-19
Release date:2013-04-24
Identifier:N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide
Z9Z
Z9Z
Name:pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
Formula:C39 H50 N6 O4 S
SMILES:O=C(OCc1cccnc1)NC(Cc2ccccc2)CCC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4
InChi:InChI=1S/C39H50N6O4S/c1-27(2)35(44-38(47)45(5)24-34-26-50-37(42-34)28(3)4)36(46)41-32(21-29-13-8-6-9-14-29)18-19-33(22-30-15-10-7-11-16-30)43-39(48)49-25-31-17-12-20-40-23-31/h6-17,20,23,26-28,32-33,35H,18-19,21-22,24-25H2,1-5H3,(H,41,46)(H,43,48)(H,44,47)/t32-,33+,35+/m0/s1
Definition date:2012-12-07
Last modified:2013-04-19
Release date:2013-04-24
Identifier:pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate

224931

PDB entries from 2024-09-11

PDB statisticsPDBj update infoContact PDBjnumon